Calculated vibrational frequencies of L-Valine |
S. No |
Symmetry Species
Cs |
Observed Frequency(cm-1)
FTIR FTRaman |
Methods |
Vibrational Assignments |
HF |
B3LYP |
B3PW91 |
6-311+G
(d, p) |
6-31+G
(d, p) |
6-311+G
(d, p) |
6-31+G
(d, p) |
6-311+G
(d, p) |
1 |
A′ |
3550w |
- |
3662 |
3551 |
3550 |
3547 |
3551 |
(O-H) υ |
2 |
A′ |
3460s |
3460m |
3458 |
3455 |
3462 |
3472 |
3470 |
(N-H) υ |
3 |
A′ |
3350s |
3350m |
3373 |
3351 |
3347 |
3348 |
3340 |
(N-H) υ |
4 |
A′ |
2970s |
2970vs |
2976 |
2986 |
2967 |
2965 |
2970 |
(C-H) υ |
5 |
A′ |
2930vs |
- |
2922 |
2934 |
2918 |
2917 |
2941 |
(C-H) υ |
6 |
A′ |
2920vs |
2920s |
2911 |
2922 |
2906 |
2906 |
2936 |
(C-H) υ |
7 |
A′ |
- |
2910vs |
2900 |
2915 |
2898 |
2900 |
2925 |
(C-H) υ |
8 |
A′ |
2890s |
2890s |
2868 |
2863 |
2903 |
2840 |
2877 |
(C-H) υ |
9 |
A′ |
2880s |
- |
2855 |
2856 |
2895 |
2834 |
2871 |
(C-H) υ |
10 |
A′ |
2860s |
- |
2851 |
2854 |
2851 |
2832 |
2862 |
(C-H) υ |
11 |
A′ |
2850s |
- |
2846 |
2841 |
2837 |
2820 |
2844 |
(C-H) υ |
12 |
A′ |
1710m |
- |
1834 |
1732 |
1727 |
1731 |
1727 |
(C=O) υ |
13 |
A′ |
1620vs |
1620w |
1629 |
1618 |
1619 |
1620 |
1620 |
(O-H) δ |
14 |
A′ |
- |
1495s |
1483 |
1486 |
1483 |
1494 |
1503 |
(N-H) δ |
15 |
A′ |
1465vs |
- |
1466 |
1468 |
1467 |
1466 |
1470 |
(N-H) δ |
16 |
A′ |
- |
1460s |
1462 |
1460 |
1459 |
1457 |
1456 |
(CH3) α |
17 |
A′ |
- |
1450vs |
1452 |
1452 |
1451 |
1449 |
1446 |
(CH3)α |
18 |
A′ |
1400vs |
- |
1401 |
1405 |
1405 |
1404 |
1395 |
(CH3) α |
19 |
A′ |
1395vs |
- |
1397 |
1388 |
1394 |
1394 |
1393 |
(CH3) α |
20 |
A″ |
1375vs |
- |
1380 |
1368 |
1383 |
1374 |
1374 |
(O-H) γ |
21 |
A′ |
1370vs |
- |
1371 |
1366 |
1372 |
1361 |
1373 |
(C-N) υ |
22 |
A′ |
1350vs |
1350m |
1352 |
1348 |
1353 |
1343 |
1347 |
(C-H) δ |
23 |
A′ |
1325s |
- |
1314 |
1337 |
1320 |
1334 |
1323 |
(C-H) δ |
24 |
A′ |
1270s |
1270w |
1267 |
1277 |
1262 |
1272 |
1279 |
(C-O) υ |
25 |
A′ |
1190m |
- |
1190 |
1188 |
1191 |
1197 |
1181 |
(C-H) δ |
26 |
A′ |
- |
1170m |
1179 |
1171 |
1180 |
1180 |
1171 |
(C-H) δ |
27 |
A′ |
1165m |
- |
1163 |
1165 |
1167 |
1164 |
1161 |
(C-H) δ |
28 |
A′ |
1140m |
1140m |
1126 |
1145 |
1130 |
1133 |
1141 |
(C-H) δ |
29 |
A′ |
1105vw |
- |
1092 |
1106 |
1105 |
1115 |
1115 |
(C-H) δ |
30 |
A′ |
- |
1050vs |
1041 |
1044 |
1047 |
1052 |
1054 |
(C-C) υ |
31 |
A′ |
940m |
940s |
931 |
945 |
939 |
932 |
930 |
(C-C-N) υ |
32 |
A′ |
- |
935s |
937 |
940 |
953 |
943 |
933 |
C-(CH3) υ |
33 |
A″ |
900w |
- |
908 |
911 |
899 |
924 |
902 |
(C-C) υ (N-H) γ |
34 |
A″ |
- |
870vs |
885 |
864 |
869 |
868 |
869 |
(N-H) γ |
35 |
A″ |
850w |
- |
842 |
838 |
840 |
846 |
852 |
(C-H) γ |
36 |
A″ |
- |
820m |
811 |
792 |
805 |
832 |
828 |
(C-H) γ |
37 |
A″ |
720s |
- |
727 |
774 |
776 |
773 |
767 |
(C-H) γ |
38 |
A″ |
710s |
|
697 |
705 |
720 |
713 |
708 |
(C-H) γ |
39 |
A″ |
560s |
560w |
589 |
564 |
552 |
567 |
628 |
(C-H) γ |
40 |
A″ |
- |
500w |
512 |
541 |
518 |
542 |
511 |
(C-H) γ |
41 |
A″ |
450m |
- |
450 |
450 |
431 |
449 |
443 |
(C-H) γ |
42 |
A″ |
- |
390w |
395 |
384 |
386 |
383 |
387 |
(C-C) δ (C-H) γ |
43 |
A′ |
- |
360w |
365 |
360 |
361 |
364 |
363 |
(C-C) δ |
44 |
A″ |
- |
340w |
339 |
341 |
340 |
332 |
337 |
(CO2) γ |
45 |
A′ |
- |
310w |
325 |
329 |
324 |
325 |
316 |
C-(CH3) δ |
46 |
A″ |
- |
280w |
278 |
273 |
273 |
286 |
269 |
(C-C) γ (C-N) γ |
47 |
A″ |
- |
220w |
249 |
234 |
234 |
232 |
221 |
C-(CH3) γ |
48 |
A″ |
- |
210w |
209 |
216 |
215 |
215 |
199 |
(CH3) τ |
49 |
A″ |
- |
200w |
195 |
202 |
191 |
202 |
185 |
(CH3) τ |
50 |
A″ |
- |
150w |
74 |
78 |
70 |
79 |
74 |
(NH2) τ |
51 |
A″ |
- |
140w |
60 |
41 |
41 |
41 |
39 |
(C=O-OH) τ |
VS –Very strong; S – Strong; m- Medium; w – weak; as - Asymmetric; s – symmetric; υ – stretching;
α –deformation, δ - In plane bending; γ - out plane bending; τ – Twisting |