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Table 2 The observed FT-IR, FT-Raman and calculated frequencies (in cm−1) using B3LYP/6-31 + G (d,p) along with their relative intensities, probable assignments, reduced mass and force constants of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one

From: Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

Mode nos Observed frequencies (cm−1) Calculated frequencies (cm−1) Reduced mass (amu) Force constant (mdyn/Å) IR intensity (km/mol) Raman intensity (Å4 amu−1) Vibrational assignments (PED%)
FTIR FT Raman Unscaled Scaled
1    23 20 4.139 0.001 0.140 98.862 τ Ring (56), τ CH3 (20)
2   30 36 29 1.041 0.001 0.259 2.839 τ Ring (56), τ CH3 (20)
3   43 48 42 4.317 0.006 0.138 4.698 τ Ring (55), τ CH3 (18)
4   60 61 60 4.037 0.009 0.126 4.758 τ Ring (56), τ CH3 (20)
5    81 78 6.433 0.025 1.029 1.382 τ Ring (55), τ CH3 (22)
6    101 96 4.785 0.029 0.456 0.906 γ C=O (58), τ CH3 (21)
7    156 143 4.419 0.064 1.546 0.321 τ CH3 (56)
8    189 181 3.393 0.072 0.402 1.098 τ CH2 (56), γ CH3 (18)
9   200 225 202 6.604 0.197 2.382 0.235 γ C–CH3 (54), γ CH (18), γ CH3 (12)
10    252 237 4.366 0.164 1.529 0.314 γ CC (62), γ CH (20), γ CH2 (10)
11    274 255 4.050 0.179 1.403 0.314 γ CCC (60), γ CH (22), γ CH3 (11)
12    314 286 4.114 0.240 0.632 0.065 γ CCC (59), γ CH (18), γ CH3 (10)
13    327 309 5.288 0.335 1.339 0.029 γ CCC (58), γ CH (18), γ CH3 (11)
14   350 368 354 3.122 0.249 0.038 0.119 γ CCC (60), γ CH (22), γ CH3 (12)
15   400 409 400 3.550 0.350 1.104 0.482 γ CCC (62), γ CH (18), γ CH3 (10)
16    421 413 2.977 0.310 1.829 0.326 γ CCC (62), γ CH (20), γ CH3 (10)
17    444 437 4.136 0.482 3.120 0.773 γ CCC (62), γ CH (20), γ CH3 (11)
18   450 457 453 4.033 0.496 3.817 0.144 γ CCC (63), γ CH (18), γ CH3 (12)
19    490 479 5.515 0.783 24.603 0.378 βC=O (58), βCC (22), βCO (10)
20   500 524 506 2.790 0.452 12.486 0.794 γ C–O (64), γ CH3 (23), γ CO (10)
21    540 527 5.569 0.786 5.539 0.239 γ CH (58), γ CH3 (22), γ CC (10)
22   540 545 540 3.662 0.642 4.599 0.033 γ CH (58), γ CC (21), γ CH2 (11)
23   575 582 572 6.588 1.319 2.309 0.138 γ CH (58), γ CH3 (20), γ CC (11)
24   600 639 601 6.329 1.526 7.519 0.104 γ CH (56), γ CC (20), γ CH3 (10)
25    650 633 6.834 1.703 0.662 0.176 γ CH (58), γ CC (18), γ CH2 (11)
26    693 669 5.112 1.447 4.947 0.007 γ CH (56), γ CH3 (18), γ CC (12)
27    711 689 3.832 1.142 0.262 0.116 γ CH (56), γ CC (16)
28    727 716 3.876 1.208 9.921 0.085 γ CH (56), γ CC (18)
29   725 737 723 5.549 1.776 11.299 0.128 γ CH (58), γ CC (18)
30    740 735 4.346 1.404 0.599 0.184 βC–CH3 (60), βCH (23)
31 750   768 748 1.335 0.465 62.541 0.034 βC–O (62), βCC (22)
32    778 760 4.144 1.481 7.458 0.587 βCC (58), βCH (21), βCH3 (10)
33 810   829 811 1.610 0.653 37.872 0.230 βCCC (63), βCH (21), βCH3 (12)
34    851 824 1.26 0.540 0.813 0.119 βCCC (63), βCH (18), βCH3 (11)
35    858 830 3.739 1.625 14.149 0.099 βCCC (62), βCH3 (20), βCH (10)
36    862 838 2.202 0.964 0.532 0.221 βCCC (62), βCH3 (21), βCH (12)
37   850 876 850 1.962 0.888 3.587 0.199 βCCC (56), βCH (18), βCH3 (10)
38    919 861 6.652 3.314 11.953 0.057 βCCC (58), βCH3 (18), βCH (12)
39    947 869 1.572 0.831 5.009 0.061 βCCC (56), βCH (16), βCH3 (11)
40   875 954 872 1.399 0.751 11.534 1.087 βCCC (61), βCH (20), βCH3 (10)
41    970 889 1.579 0.877 5.474 0.037 βCH (78), ν CC (18)
42   900 981 903 1.476 0.837 5.323 0.410 βCH (76), ν CC (16)
43    984 923 1.377 0.786 2.738 0.150 βCH (78), ν CC (13)
44    988 951 1.282 0.738 0.051 0.002 βCH (66), ν CC (16)
45    1010 968 1.409 0.848 2.809 0.020 βCH (66), ν CC (20)
46   990 1033 992 2.848 1.794 2.530 0.024 βCH (70), ν CC (18)
47    1056 1011 2.122 1.396 3.275 0.289 βCH (76), ν CC (18)
48    1060 1029 1.545 1.024 11.399 0.009 βCH (78), ν CC (17)
49    1088 1042 4.259 2.975 171.99 0.044 βCH (78), ν CC (17)
50   1000 1133 1053 1.775 1.344 19.980 0.028 βCH2ipr (67), βCH (20)
51    1148 1061 1.367 1.063 20.088 0.106 γ CH2opr (66), βCH (21)
52   1075 1180 1072 1.113 0.914 4.889 0.005 βCH3ipr (65), βCC (30)
53   1100 1190 1104 2.389 1.994 564.050 3.029 γ CH3opr (71), βCC (23)
54   1150 1215 1153 1.274 1.109 16.185 0.942 ν CO (58), βCH (18), ν CC (11)
55 1189   1218 1190 1.580 1.381 27.443 0.044 ν CO (58), βCH (18), ν CC (12)
56    1227 1197 2.167 1.924 37.004 1.290 ν C=C (82), βCH3 (14)
57    1238 1209 2.485 2.247 7.534 0.045 ν CC (71), βCH (16), ν CH3 (12)
58    1255 1217 2.115 1.964 33.951 0.281 ν C–CH3 (50), βCH (20), βCO (12)
59 1215   1258 1231 3.099 2.893 219.799 0.644 βCH2sb (66), βCC (22), βCH (11)
60    1288 1243 1.825 1.785 19.982 0.588 βCH2asb (70), βCC (20), βCH (10)
61   1250 1340 1250 5.462 5.782 49.937 0.759 βCH3sb (71), βCC (23), βCH (11)
62 1261   1342 1260 1.625 1.727 2.543 0.527 βCH3asb (66), βCH (17), ν CC (10)
63    1349 1287 2.373 2.544 13.033 0.436 βCH3asb (60), βCH (18), ν CC (10)
64    1369 1306 2.450 2.709 31.517 0.047 ν CC (68), βCH (18)
65    1407 1330 1.776 2.074 9.480 0.143 ν CC (66), βCH (19)
66    1420 1343 1.248 1.483 0.324 0.393 ν CC (66), βCH (18)
67    1440 1362 2.310 2.850 7.463 0.084 ν CC (68), βCH (19)
68    1476 1387 1.277 1.449 12.963 0.069 ν CC (68), βCH (19)
69    1491 1395 1.072 1.450 11.786 0.102 ν CC (70), βCH (18)
70    1492 1404 2.295 3.013 30.676 0.013 ν CC (70), βCH (17)
71 1432   1496 1430 1.114 1.469 9.704 0.119 ν CC (68), βCH (17)
72    1529 1487 2.593 3.574 57.049 0.019 ν CC (66), βCH (18)
73 1500   1548 1502 2.482 3.505 23.043 0.262 ν CC (65), βCH (18)
74   1540 1603 1543 5.415 8.200 5.106 0.867 ν CC (66), βCH (19)
75    1636 1587 6.310 9.958 21.097 0.660 ν CC (65), βCH (18)
76    1654 1592 6.049 9.754 145.323 3.229 ν CC (66), βCH (18)
77    1659 1604 6.840 11.109 9.718 0.093 ν CC (68), βCH (18)
78   1600 1668 1615 7.222 11.846 91.204 0.131 ν CC (70), βCH (16)
79 1616 1690 1793 1692 12.541 23.775 370.738 0.460 ν C=O (72), ν CC (14)
80    2980 2801 1.072 5.615 14.012 0.299 ν ssCH2 (80)
81   2800 3034 2809 1.039 5.641 33.955 0.722 ν assCH2 (82)
82    3080 2863 1.088 6.085 4.273 0.081 ν ssCH3 (72), ν CH (23)
83    3092 2889 1.097 6.182 17.402 0.180 ν assCH3 (80), ν CH (16)
84    3122 2911 1.102 6.330 15.019 0.127 ν assCH3 (88), ν CH (11)
85    3172 2936 1.088 6.451 3.815 0.088 ν CH (96)
86    3175 2945 1.088 6.464 5.999 0.065 ν CH (96)
87    3177 2962 1.088 6.464 7012 0.109 ν CH (96)
88    3179 2989 1.089 6.488 17.412 0.127 ν CH (98)
89    3192 2993 1.089 6.536 7.580 0.129 ν CH (98)
90    3193 2999 1.094 6.574 14.859 0.219 ν CH (96)
91    3206 3007 1.094 6.629 18.471 0.243 ν CH (98)
92   3020 3218 3018 1.096 6.687 5.949 0.335 ν CH (98)
93   3100 3225 3101 1.091 6.690 6.782 0.076 ν CH (98)
  1. ν, stretching; β, in plane bending; γ, out of plane bending; ω, wagging; τ, torsion; ρ, rocking; δ, scissoring; ss, symmetric stretching; ass, antisymmetric stretching; sb, symmetric bending; asb, antisymmetric bending; ipr, in-plane-rocking; opr, out-of-plane rocking