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 | 3062 | 2955 | ||||||
2 | Ag | 3016 | 2910 | -39 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1719 | 1659 | -11 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1497 | 1444 | 29 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1415 | 1365 | -10 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1274 | 1229 | 15 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 690 | 666 | -11 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 214 | 206 | ||||||
9 | Ag | 180 | 174 | 37 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1109 | 1071 | 21 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 996 | 961 | 39 | Au | 922 | opb O-H was 14 | ||
12 | Au | 187 | 180 | 12 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 78 | 75 | 6 | Au | 69 | twist was 16 | ||
14 | Bg | 1083 | 1045 | -15 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 983 | 949 | ||||||
16 | Bg | 277 | 267 | 37 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3157 | 3046 | -38 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3048 | 2941 | 3 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1799 | 1736 | -10 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1464 | 1413 | -41 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1415 | 1365 | 1 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1276 | 1231 | 13 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 730 | 704 | 6 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 292 | 282 | 14 | 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.