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 | 3215 | 3043 | ||||||
2 | Ag | 2816 | 2665 | -284 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1663 | 1574 | -96 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1489 | 1410 | -5 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1420 | 1344 | -31 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1263 | 1196 | -18 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 675 | 638 | -39 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 241 | 228 | ||||||
9 | Ag | 181 | 172 | 35 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1152 | 1090 | 40 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1030 | 975 | 53 | Au | 922 | opb O-H was 14 | ||
12 | Au | 198 | 187 | 19 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 94 | 89 | 20 | Au | 69 | twist was 16 | ||
14 | Bg | 1102 | 1043 | -17 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1034 | 979 | ||||||
16 | Bg | 283 | 268 | 38 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3215 | 3043 | -41 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 2976 | 2817 | -121 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1722 | 1630 | -116 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1469 | 1391 | -63 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1425 | 1349 | -15 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1256 | 1189 | -29 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 711 | 673 | -25 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 323 | 306 | 38 | 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.