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.