Table 1 Experimental, computed and scaled frequencies (cm-1) for the rutin molecule calculated at the M05-2X/3-21G(d) level of theory
From: Computational molecular characterization of the flavonoid rutin
Exp | Computed | Scaled | Exp | Computed | Scaled | Exp | Computed | Scaled |
|---|---|---|---|---|---|---|---|---|
598 | 541 | 538 | 919 | 909 | 904 | 1234 | 1235 | 1229 |
634 | 606 | 603 | 924 | 925 | 920 | 1285 | 1288 | 1282 |
657 | 659 | 656 | 944 | 942 | 937 | 1360 | 1361 | 1354 |
713 | 707 | 703 | 977 | 975 | 967 | 1466 | 1464 | 1457 |
719 | 713 | 709 | 1012 | 1031 | 1026 | 1493 | 1485 | 1478 |
724 | 720 | 716 | 1065 | 1081 | 1076 | 1605 | 1607 | 1599 |
729 | 743 | 739 | 1091 | 1094 | 1089 | 1656 | 1670 | 1662 |
791 | 783 | 779 | 1115 | 1127 | 1131 | 2920 | 2748 | 2734 |
805 | 824 | 820 | 1121 | 1140 | 1134 | 2959 | 3079 | 3064 |
834 | 830 | 826 | 1133 | 1158 | 1152 | 2984 | 3157 | 3141 |
878 | 869 | 865 | 1152 | 1176 | 1170 | 3418 | 3434 | 3417 |
914 | 909 | 904 | 1202 | 1192 | 1186 |