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 | 3114 | 2984 | ||||||
2 | Ag | 2988 | 2863 | -86 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1713 | 1642 | -28 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1501 | 1438 | 23 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1400 | 1341 | -34 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1288 | 1234 | 20 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 691 | 662 | -15 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 221 | 212 | ||||||
9 | Ag | 181 | 173 | 36 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1126 | 1079 | 29 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1027 | 984 | 62 | Au | 922 | opb O-H was 14 | ||
12 | Au | 192 | 184 | 16 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 77 | 74 | 5 | Au | 69 | twist was 16 | ||
14 | Bg | 1093 | 1047 | -13 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1016 | 974 | ||||||
16 | Bg | 272 | 260 | 30 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3144 | 3013 | -71 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3086 | 2957 | 18 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1798 | 1723 | -23 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1467 | 1405 | -49 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1401 | 1343 | -21 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1290 | 1236 | 18 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 732 | 701 | 3 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 301 | 289 | 21 | 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.