CalFreq. Exp IR Exp. Raman TED (%)
3091 - 3106 w υC-H ar in ring 1 (88)
3087 3086 w 3083 w υC-H ar in ring 1 (88)
3086 - - υC-H ar in ring 2 (45)
3078 - - υC-H ar in rin(88)g 1(83)
3073 - 3072 w υC-H ar in ring 2 (96)
3068 3060 w - υC-H ar in ring 1 (82)
3058 3045 w 3052 w υC-H ar in ring 1 (87)
3015 - 3023 w C37-H2 Asym Stretching (96)
3006 - 3005 w Me1 Asym. Stretching (90)
3006 - - Me1 Asym. Stretching (96)
3002 - - Me3 Asym. Stretching (95)
2997 - - C31-H2 Sym. Stretching (97)
2989 - 2986 w Me2 Asym. Stretching (95)
2979 2960 w 2968 w Me3 Asym. Stretching (99)
2955 - 2952 w C31-H2 Sym. Stretching (98)
2946 - - C31-H2 Asym Stretching C31H2 Sym. Stretching (97)
2939 - - Me2 Sym. Stretching C31H2 Sym. Stretching (98)
2938 -   Me3 Sym. Stretching C31H2 Sym. Stretching (99)
2931 2930 w 2930 w Me1 Sym. Stretching (84)
2909 - 2895 w C31-H2 Sym Stretching (98)
1764 1750 s - C34-O35 Stretching (90)
1647 1640 m - C12-O13 Stretching (85)
1589 1600 m - υC-C ar in ring 2 (45)
1582 1580 m - υC-C ar in ring 1 (67)
1563 1558 m 1555 w υC-C ar in ring 1 (47)
1541 - - υC-C ar in ring 2 (57)
1483 1500 m 1501 w υC-C ar in ring 2 (49)
1469 - - C37-H2 Sissoring (86)
1467 - - υC-C ar in ring 2 (71)
1449 - - Me1, Me2 Asym.Bending (67)
1448 - - Me3 Asym.Bending (63)
1439 1440 m - C31-H2 Sissoring (72)
1438 - - Me3 Asym. Bending (61)
1435 - - C31-H2 Sissoring (66)
1428 - - Me1, Me2 Asym. Bending (77)
1428 - - Me1, Me2 Asym. Bending (64)
1426 - - δC-H ar in ring 1 (20)
1385 - - C37-H2 Wagging (28)
1377 1380 m - Me1 Sym. Bending (60)
1373 - - Me2 Sym. Bending (75)
1369 - - C31-H2 Wagging (33)
1359 - - Me1 Sym. Bending (23)
1348 - - δC-H ar in ring 2 (65)
1306 1310 s - δC-H ar in ring 2 (75)
1303 - - υC-C ar in ring 1 (26)
1288 1280 s - δC-H ar in ring 2 (63)
1265 - - C37-H2 Twisting (49)
1256 1258 s - δC-H ar in ring 2 (76)
1243 - - δC-H in ring 1 (69)
1236 - - C31-H2 Twisting (42)
1218 1200 vs - δC-H ar in ring 2 (88)
1171 - - C31-H2 Rocking (38)
1170 - - δC-H ar in ring 1 (51)
1162 - - δC-H ar in ring 1 (46)
1149 1157 vs 1152 m δC-H ar in ring 2 (41)
1143 - - δC-H ar in ring 2 (79)
1137 1120 vvs 1132 m C37-H2 Twisting (76)
1098 - 1100 m C37-H2 Rocking (70)
1092 - - δC-H ar in ring 1 (40)
1067 1070 s - δC-H ar in ring 1 (71)
1041 - -
C5-C14 Stretch (28)
1028 - - Me1 Bending (77)
1019 - - Me2 Bending (61)
1013 1014 s   δC-H ar in ring 1 (42)
1011 - - Me2 Bending (41)
1001 - - Me3 Bending (65)
1000   991 vvs C37-H2 Rocking (66)
983 - - Radial skel. in ring 1 (36)
982 - - Me2 Bending (44)
975 977 m - δC-H ar in ring 1 (79)
962 - - δC-H ar in ring 1 (86)
923 - - δC-H ar in ring 2(52)
922 - - δC-H ar in ring 1 δC-H ar in ring 1 (66)
901 - - δC-H ar in ring 2 δC-H ar in ring 1 (50)
888 899 m 881 w δC-H in ring 2 δC-H ar in ring 1 (36)
852 m 854 m - Me1 out of plane δC-H ar in ring 1 (76)
834 m 834 m - Me2 out of plane δC-H ar in ring 1 (94)
828 w - - δC-H ar in ring 2 (82)
807 w - 805 w δC-H in ring 1 (17)
791 w - - δC-H ar in ring 2 (27)
787 w 764 w 769 Me3 out of plane Bending (88)
741 w 751 w 755 w Radial skel. in ring 2 (29)
726 w - - δC-H ar in ring 2 (37)
699 w - - Radial skel. in ring 2 (34)
695 w - - δC-H ar in ring 2 (38)
685 w 686 vvw 684 w OP skel. in ring 1 (54)
667 w - 647 w Radial skel. in ring 1 (42)
630 637 w 632 w OP skel. in ring 2 (25)
611 615 s 619 w 6b Radial skel. in ring 1
590 - - OP skel. in ring 2 (29)
586 - - OP skel. in ring 2 (25)
563 - 575 w OP skel. in ring 2 (23)
508 516 w 543 w OP skel.in ring 1 (26)
457 470 vw 466 w C2-C7 stretching (40)
450 445 vw 450 w OP skel.in ring 1 (21)
436 - - OP skel.in ring 2 (53)
409 416 vw - OP skel.in ring 1 (58)
401 - - OP skel.in ring 1 (78)
384 - - OP skel.in ring 2 (30)
367 - 377 w OP skel.in ring 1 (29)
340 - 347 w C-C Bending (29)
318 - - Me1 Torsion (39)
267 - - Me2 Torsion (61)
255 - - Me3 Torsion (59)
252 - 248 w Me2 Torsion (18)
247 - - OP skel.in ring 1 (43)
209 - - OP skel.in ring 1 (46)
186 - 186 w OP skel.in ring 1 (48)
171 - - OP skel.in ring 2 (28)
150 - 158 w C-O Bending (61)
147 - - C-O Bending (66)
143 - - C-O out of plane Bending (72)
132   134 w OP skel.in ring 2 (47)
120   119 w OP skel.in ring 2 (59)
103     OP skel.in ring 1(71)
90   83 w OP skel.in ring 2 (21)
64     C-O out of plane Bending (51)
59     C-O out of plane Bending (36)
53     OP skel.in ring 2 (51)
44     OP skel.in ring 2 (55)
32     OP skel.in ring 2 (50)
22     C-O out of plane Bending (76)
15     OP skel.in ring 2 (73)
Table 3: Calculated and observed vibrational frequencies for EBDA and their tentative assignment.