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 | 3036 | 2895 | ||||||
2 | Ag | 1755 | 1674 | -1275 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1590 | 1516 | -154 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1398 | 1333 | -82 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1275 | 1215 | -160 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 866 | 826 | -388 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 662 | 632 | -45 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 344 | 328 | ||||||
9 | Ag | 148 | 141 | 4 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1279 | 1220 | 170 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1013 | 966 | 44 | Au | 922 | opb O-H was 14 | ||
12 | Au | 224 | 214 | 45 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 96 | 92 | 23 | Au | 69 | twist was 16 | ||
14 | Bg | 1235 | 1177 | 117 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1029 | 981 | ||||||
16 | Bg | 319 | 304 | 74 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3033 | 2892 | -192 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 1955 | 1864 | -1075 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1622 | 1547 | -199 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1494 | 1425 | -29 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1391 | 1326 | -38 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1266 | 1207 | -11 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 742 | 707 | 9 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 509 | 485 | 217 | 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.