Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | Ag | 3195 | 3057 | ||||||
2 | Ag | 3131 | 2995 | 46 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1758 | 1681 | 11 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1462 | 1399 | -16 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1412 | 1351 | -24 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1285 | 1229 | 15 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 684 | 655 | -22 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 193 | 185 | ||||||
9 | Ag | 161 | 154 | 17 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1102 | 1054 | 4 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 997 | 954 | 32 | Au | 922 | opb O-H was 14 | ||
12 | Au | 180 | 172 | 3 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 74 | 71 | 2 | Au | 69 | twist was 16 | ||
14 | Bg | 1082 | 1035 | -25 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 971 | 929 | ||||||
16 | Bg | 256 | 245 | 15 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3297 | 3153 | 69 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3126 | 2990 | 52 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1828 | 1749 | 3 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1442 | 1379 | -75 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1409 | 1348 | -16 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1284 | 1228 | 10 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 715 | 684 | -14 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 259 | 248 | -20 | Bu | 268 | O-H.O was 24 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.