| Mode |
Computed Frequencies |
Observed Freq. |
PEDs |
Mode Assignment |
| Unscaled |
Scaled |
Raman |
IR |
| ν1 |
3811(144,239)0.34 |
3640 |
- |
3430# |
ν(O22-H23)(100) |
ν(O22-H23) |
| ν2 |
3526(134,72)0.67 |
3367 |
- |
- |
νasym(H17-N16-H18)(100) |
νasym(H17-N16-H18) |
| ν3 |
3456(136,226)0.06 |
3300 |
3207 |
3207 |
νsym(H17-N16-H18) (99) |
νsym(H17-N16-H18) |
| ν4 |
3190(10,360)0.21 |
3047 |
- |
- |
ν(C6-H10)(92) + ν(C5-H9)(6) |
ν(CH) |
| ν5 |
3174(14,330)0.15 |
3031 |
3061# |
3041, 3068# |
ν(C3-H8)(53)+ ν(C2-H7)(45) |
ν(CH) |
| ν6 |
3161(11,200)0.52 |
3019 |
3042# |
3025, 3042# |
ν(C5-H9)(89) - ν(C6-H10)(6) |
ν(CH) |
| ν7 |
3159(21,89)0.75 |
3017 |
3027# |
3024# |
ν(C2-H7)(53)- ν(C3-H8)(42) |
ν(CH) |
| ν8 |
3127(44,66)0.30 |
2986 |
3014# |
3014# |
ν(C12-H15)(86) - ν(N16-H24)(10) |
ν(C12-H15) |
| ν9 |
3106(414,146)0.06 |
2966 |
2950# |
2960, 2962# |
ν(N16-H24)(88) + ν(C12-H15)(10) |
ν(N16-H24) |
| ν10 |
3093(6,162)0.64 |
2954 |
2923# |
2931, 2928# |
νasym(CH2)(95) |
νasym(CH2) |
| ν11 |
3047(23,299)0.04 |
2910 |
2863# |
2894, 2864# |
νsym(CH2)(99) |
νsym(CH2) |
| ν12 |
1669(317,21)0.75 |
1594 |
- |
1630# |
δas(NH3)(40)+ νas(CO2)(33)- δ'as(NH3)(16)- ρ2(NH3)(5) |
δas(NH3) |
| ν13 |
1659(433,7)0.75 |
1584 |
1587, 1590# |
1582, 1589# |
νas(CO2)(53)+δ'as(NH3)(34)+ ρ(CO2)(5) |
νas(CO2) |
| ν14 |
1647(78,133)0.56 |
1573 |
1567 |
1579 |
ν(C2-C3)(20)+ν(C5-C6)(17)-ν(C1-C6)(13)-ν(C3-C4)(11)+ α2(R)(10)-β(C3-H8)(7)- β(C6-H10)(5) |
ν(R) |
| ν15 |
1627(38,29)0.63 |
1554 |
1551, 1531# |
1572, 1532# |
ν(C1-C2)(20)+ ν(C4-C5)(20)-ν(C1-C6)(15)-α3(R)(8) -ν(C3-C4)(7)- β(C5-H9)(6) |
ν(R) |
| ν16 |
1622(84,16)0.65 |
1549 |
1481, 1463# |
1453, 1454# |
δas(NH3)(34)+ δ'as(NH3)(32)+ δs(NH3)(11)+ ν(C19-O20)(8) |
δ'as(NH3) |
| ν17 |
1538(164,4)0.74 |
1469 |
-- |
1435, 1438# |
β(C2-H7)(17)+ β(C3-H8)(14)- β(C5-H9)(12)+ ν(C3-C4)(11)- ν(C1-C2)(11)- β(C6-H10)(9)- ν(C1-C6)(8)+ ν(C1-O22)(7)+ ν(C4-C5)(5) |
β(CH) |
| ν18 |
1486(13,11)0.75 |
1419 |
1419, 1414# |
1417, 1416# |
δ(CH2)(89) |
δ(CH2) |
| ν19 |
1464(28,2)0.75 |
1398 |
-- |
1363, 1367# |
ν(C5-C6)(19)- β(C6-H10)(13)-ν(C2-C3)(13)- α(C-OH) (8)- β(C2-H7)(7)+ β(C3-H8)(6)+β(C4-C11)(5) + β(C1-O22)(5)+ν(C4-C5)(5) |
ν(R) |
| ν20 |
1423(566,20)0.74 |
1359 |
1365, 1368# |
1332, 1328# |
δs(NH3)(71)- ν(C19-O20)(9)- δas(NH3)(6) |
δs(NH3) |
| ν21 |
1393(35,26)0.62 |
1330 |
1327, 1328# |
- |
α(C11-C12-H15)(30)- α(H15-C12-N16) (17)- ω(CH2)(12)+ ρ(CH2)(9)+ ν(C19-O21)(7) |
α(C11-C12-H15) |
| ν22 |
1364(103,4)0.37 |
1303 |
- |
1286# |
β(C5-H9)(19)+ β(C3-H8)(12)+ ω(CH2)(11)+ α(C-OH)(10)- α(H15-C12-C19)(8)+ β(C6-H10)(7) |
β(CH) |
| ν23 |
1360(20,7)0.20 |
1298 |
-- |
1267 |
ω(CH2)(16)+ ν(C2-C3)(11)+ν(C4-C5)(7)+ ν(C1-C6)(6)-ν(C5-C6)(6)- α(C-OH)(6)- α(H15-C12-C19)(6)- ν(C1-C2)(6)- β(C3-H8)(5) - ν(C3-C4)(5)- β(C5-H9)(5) |
ν(R) |
| ν24 |
1344(289,18)0.19 |
1284 |
1284, 1286# |
1247, 1246# |
νs(CO2)(41)- δ(CO2)(10)- α(C11-C12-H15)(9)+ δs(NH3)(8)- ν(C12-C19)(8)+ α(H15-C12-N16) (7) |
νs(CO2) |
| ν25 |
1332(6,13)0.61 |
1272 |
1249, 1247# |
1243 |
ω(CH2)(19)+ ν(C3-C4)(11)-ν(C4-C5)(10)- β(C2-H7)(8)+ ρ(CH2)(5)+ ν(C5-C6)(5)-ν(C1-C6)(5) |
ω(CH2) |
| ν26 |
1275(5,33)0.34 |
1218 |
1214, 1212# |
1214, 1213# |
α(H15-C12-N16) (21)+ ρ(CH2)(17)+ α(C11-C12-H15)(17+ ω(CH2)(14) |
α(H15-C12-N16) |
| ν27 |
1268(173,65)0.03 |
1211 |
1164, 1178# |
1176, 1177# |
ν(C-OH)(46)+ α1(R)(10)- ν(C1-C2)(9)- ν(C5-C6)(7)- β(C3-H8)(7)- β(C2-H7)(5) |
ν(C-OH) |
| ν28 |
1237(43,3)0.72 |
1181 |
-- |
1155, 1153# |
r(CH2)(18)- α(C11-C12-H15) (16)- α(H15-C12-N16) (8)- ρ1(NH3) (8)+ ρ2(NH3)(7)+ ν(C11-C12)(7)- α(C11-C12-N16)(5)+ ν(C4-C5)(5) |
ρ(CH2) |
| ν29 |
1220(3,82)0.05 |
1165 |
1156, 1150# |
- |
ν(C4-C11)(38)- α1(R)(11) -ν(C3-C4)(9)-ν(C5-C6)(7) - ν(C2-C3)(5)+ ω(CH2)(5)- β(C5-H9)(5) |
ν(R) |
| ν30 |
1194(2,7)0.28 |
1140 |
1114, 1113# |
- |
β(C2-H7)(29)- β(C3-H8)(20)+ β(C5-H9)(13)- β(C6-H10)(11)-ν(C2-C3)(8)- α(C-OH)(6)+ ν(C1-C2)(5) |
β(CH) |
| ν31 |
1187(275,30)0.07 |
1134 |
1100, 1098# |
1113, 1112# |
α(C-OH)(46)+ ν(C1-C6)(16) -β(C6-H10)(13)- ν(C1-O22)(10) |
α(C-OH) |
| ν32 |
1141(34,3)0.66 |
1090 |
- |
1099, 1099# |
β(C5-H9)(12)-β(C6-H10)(11)-ρ2(NH3) (10) - ν(C5-C6)(8)+ρ(CH2)(8)-ν(C11-C12)(7)+ ρ1(NH3)(7) +β(C3-H8)(7)+ ν(C2-C3)(6) - β(C2-H7)(5) |
β(CH) |
| ν33 |
1112(130,8)0.33 |
1062 |
1045, 1046# |
1042, 1046# |
ρ2(NH3)(24)+ α(C11-C12-H15) (8)+ α(H15-C12-C19)(7)+ ν(C11-C12)(6)-ν(C5-C6)(6)- β(C6-H10)(6)+ α(N16-C12-C19)(5)- ν(C12-N16)(5) |
ρ2(NH3) |
| ν34 |
1084(17,6)0.74 |
1035 |
1017, 1017# |
1016, 1017# |
ρ1(NH3)(30)+ ρ(CH2)(12)+ ρ2(NH3)(11)+ α(H15-C12-C19)(9)+ α(N16-C12-C19)(7) |
ρ1(NH3) |
| ν35 |
1038(38,30)0.50 |
991 |
986, 985# |
986, 988# |
ν(C12-N16)(30)- ν(C11-C12)(21)- τ(CH2)(7)+ ρ2(NH3)(7)+ α(C4-C11-C12)(6) |
ν(C11-C12) |
| ν36 |
1027(2,0)0.12 |
981 |
- |
939, 939# |
α1(R)(50)+ ν(C1-C2)(11)+ν(C1-C6)(10)- ν(C4-C5)(7)- ν(C3-C4)(7)- β(C6-H10)(5) |
α1(R) |
| ν37 |
979(0,1)0.34 |
958 |
935, 938# |
- |
γ(C5-H9)(37)-γ(C3-H8)(22) - γ(C6-H10)(20)+ γ(C2-H7)(11) +Φ3(R)(8) |
γ(CH) |
| ν38 |
956(2,2)0.72 |
936 |
894, 897# |
- |
γ(C3-H8)(31)+ γ(C5-H9)(19)+ Φ1(R)(17)- γ(C2-H7)(16)- γ(C6-H10)(10) |
γ(CH) |
| ν39 |
943(20,8)0.49 |
923 |
878 |
896, 899# |
τ(CH2)(29)- ρ1(NH3)(28)- ν(C11-C12)(12)+ α(C11-C12-N16)(5) |
τ(CH2) |
| ν40 |
896(146,25)0.10 |
877 |
855# |
878, 878# |
ν(C12-C19)(32)+ δ(CO2)(10)+ ρ2(NH3)(10) - ν(C11-C12)(7)- α(C11-C12-C19)(6) |
ν(C12-C19) |
| ν41 |
860(24,20)0.01 |
842 |
845, 846# |
842, 842# |
γ(C6-H10)(16)+ ν(C12-N16)(12)+ γ(C2-H7)(8)- Φ2(R)(6)+ ν(C5-C6)(6)- ν(C12-C19)(6)+ γ(C1-O22)(5)- γ(C4-C11)(5) |
ν(C12-N16) |
| ν42 |
849(12,45)0.09 |
831 |
828, 829# |
829, 830# |
γ(C6-H10)(12)-α2(R)(11)- ν(C1-O22)(8) )-ν(C1-C2)(7)-ν(C1-C6)(6)- ν(C5-C6)(5) +γ(C5-H9)(6) |
ν(R) |
| ν43 |
830(12,8)0.54 |
812 |
808 |
803, 808# |
γ(C6-H10)(35)+γ(C5-H9)(19)- γ(C2-H7)(11) - ν(C12-N16)(9)-γ(C3-H8)(6) - τ(CH2)(5) |
γ(CH) |
| ν44 |
822(57,6)0.11 |
804 |
796, 797# |
793, 799# |
γ(C2-H7)(36)+γ(C3-H8)(19)- ν(C12-N16)(10)+ γ(C1-O22)(8)- τ(CH2)(7) |
γ(CH) |
| ν45 |
806(74,22)0.02 |
789 |
741, 738# |
741, 739# |
d(CO2)(25)-α1(R)(12)+ ω(CO2)(10)+ ν(C1-O22)(10)+ ν(C11-C12)(6)+ ν(C12-C19)(5) |
δ(CO2) |
| ν46 |
737(5,5)0.64 |
721 |
714, 714# |
713, 715# |
Φ1(R)(53)+ ω(CO2)(11)- γ(C1-O22)(11)- γ(C4-C11)(11) |
Φ1(R) |
| ν47 |
721(2,6)0.10 |
706 |
- |
- |
Φ1(R)(29)- ν(C4-C11)(11)- d(CO2)(11) - α1(R)(9) - ω(CO2)(6)- γ(C1-O22)(5)+ ν(C1-O22)(5) |
ν(C4-C11) |
| ν48 |
676(13,7)0.44 |
662 |
641, 642# |
646# |
Φ1(R)(20)+d(CO2)(17)- ω(CO2)(16)+ α(N16-C12-C19)(11)- ν(C12-C19)(6)+ α(C4-C11-C12)(6) |
ω(CO2) |
| ν49 |
654(1,12)0.71 |
640 |
574, 574# |
651 |
α3(R)(78)+ β(C1-O22)(5) |
α3(R) |
| ν50 |
557(6,2)0.48 |
545 |
-- |
576, 575# |
γ(C1-O22)(16) )- Φ2(R)(13) +ρ(CO2) (12) - α2(R) (10)- γ(C4-C11)(8)+ α(N16-C12-C19)(8) + α(C11-C12-N16)(6) - α(C4-C11-C12) (6) |
γ(C4-C11) |
| ν51 |
522(60,3)0.16 |
511 |
528, 534# |
530, 535# |
γ(C1-O22)(25)-Φ2(R)(23)-γ(C4-C11)(12)-ρ(CO2) (11) |
γ(C1-O22) |
| ν52 |
490(37,3)0.57 |
480 |
492, 496# |
495, 499# |
α2(R)(37)+ γ(C1-O22)(7)+ ν(C12-C19)(7)+ ρ(CO2) (7)-Φ2(R) (7) |
α2(R) |
| ν53 |
426(8,1)0.20 |
417 |
455, 457# |
434, 435# |
Φ3(R)(38)+β(C1-O22)(29)- α3(R)(10)- β(C4-C11)(8) |
β(C1-O22) |
| ν54 |
424(6,0)0.61 |
415 |
-- |
408# |
Φ3(R)(63)- β(C1-O22)(12) |
Φ3(R) |
| ν55 |
402(15,8)0.37 |
393 |
380, 386# |
388# |
α(C11-C12-N16)(33)+ α(C11-C12-C19)(11)- Φ1(R) (8)+ α2(R)(5) |
α(C11-C12-N16) |
| ν56 |
341(22,4)0.27 |
334 |
338# |
340# |
α(C11-C12-N16)(23)-r(CO2)(10)+Φ1(R)(8)+ α(N16-C12-C19)(7)- β(C4-C11)(6)- β(C1-O22)(5)+ γ(C1-O22)(5) |
ρ(CO2) |
| ν57 |
329(82,6)0.58 |
322 |
336, 331# |
327# |
α(N16-C12-C19)(32)- ρ(CO2)(16)+ τ(NH3)(6)- ρ2(NH3)(6)+ τ(OH)(6)- γ(C4-C11)(5) |
α(N16-C12-C19) |
| ν58 |
321(159,0)0.74 |
314 |
311, 313# |
313# |
τ(OH)(87) |
τ(OH) |
| ν59 |
302(4,1)0.75 |
296 |
-- |
-- |
β(C4-C11)(38)+ β(C1-O22)(12)+ α(C11-C12-N16)(7) + τ(R’’)(5)+ γ(C4-C11)(5) |
β(C4-C11) |
| ν60 |
255(26,4)0.41 |
250 |
256, 257# |
294# |
τ(NH3)(62) + δ'as(NH3)(12)- α(N16-C12-C19)(5) |
τ(NH3) |
| ν61 |
183(4,2)0.30 |
179 |
196# |
-- |
α(C11-C12-C19)(24)-Φ2(R)(12)+α(C4-C11-C12)(9) + ν(C12-C19)(8)+ν(C4-C11) (7)-w(CO2)(6)- α1(R)(5) |
α(C11-C12-C19) |
| ν62 |
164(36,1)0.74 |
160 |
167# |
-- |
Φ2(R)(41)+α(C11-C12-C19)(22)-α(C4-C11-C12)(10) |
Φ2(R) |
| ν63 |
77(1,3)0.75 |
75 |
-- |
-- |
τ(CO2)(40) - τ(NH3)(31)+ τ(R’) (10) |
τ(CO2) |
| ν64 |
62(19,2)0.71 |
61 |
-- |
-- |
τ(CO2)(31) - τ(NH3)(25)-α(C11-C12-C19)(11)+ α(C4-C11-C12)(7)-γ(C4-C11)(6)+Φ2(R)(5) |
α(C4-C11-C12) |
| ν65 |
47(25,4)0.75 |
46 |
-- |
-- |
τ(R’’) (58) + τ(CO2)(13) - τ(NH3)(10)+ τ(R’) (6) |
τ(R’’) |
| ν66 |
40(8,7)0.75 |
39 |
-- |
-- |
τ(R’) (38)+ τ(CO2)(15) - τ(NH3)(14) + γ(C4-C11)(10)- τ(R’’)(8) |
τ(R’) |
The number before the modes are the % potential energy calculated using normal coordinate analysis. The modes contributing with ≤ 5% have been omitted. The
abbreviations ν, δ, α(R), Φ1(R), ν(R), β, γ, α(A-B-C), ω, ρ, τ asym and sym have been used for stretching, scissoring, ring planar deformation, ring non-planar deformation,
ring stretching, in plane bending, out of plane bending, angle bending, wagging, rocking, torsion, anti-symmetric and symmetric respectively.
Calculated wave numbers up to 1000 cm-1 were scaled by the scale factor 0.9786 and those above 1000 cm-1 by the scale factor 0.9550 for larger wave numbers.
Number outside bracket is frequency in cm-1 unit, numbers within the bracket are IR intensity (approximate) and Raman activity (approximate) and number outside bracket
is depolarization ratio. The values superscripted with # are taken from literature Ref.-[6] |
