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 | 3148 | 3032 | ||||||
2 | Ag | 2115 | 2037 | -912 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1643 | 1583 | -87 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1477 | 1422 | 7 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1370 | 1320 | -55 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1303 | 1255 | 41 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 698 | 672 | -5 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 312 | 301 | ||||||
9 | Ag | 190 | 183 | 46 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1271 | 1225 | 175 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1074 | 1034 | 112 | Au | 922 | opb O-H was 14 | ||
12 | Au | 224 | 216 | 47 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 99 | 96 | 26 | Au | 69 | twist was 16 | ||
14 | Bg | 1220 | 1175 | 115 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1088 | 1048 | ||||||
16 | Bg | 320 | 308 | 78 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3145 | 3030 | -54 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 2398 | 2310 | -628 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1722 | 1659 | -87 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1524 | 1468 | 14 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1442 | 1389 | 25 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1305 | 1257 | 39 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 756 | 729 | 31 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 456 | 439 | 171 | 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.