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 | 3300 | 3104 | ||||||
2 | Ag | 3204 | 3014 | 65 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1728 | 1625 | -45 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1469 | 1382 | -33 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1418 | 1333 | -42 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1252 | 1177 | -37 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 672 | 632 | -45 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 191 | 179 | ||||||
9 | Ag | 159 | 149 | 12 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1111 | 1045 | -5 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 972 | 914 | -8 | Au | 922 | opb O-H was 14 | ||
12 | Au | 171 | 161 | -8 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 67 | 63 | -6 | Au | 69 | twist was 16 | ||
14 | Bg | 1085 | 1021 | -39 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 949 | 892 | ||||||
16 | Bg | 246 | 231 | 1 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3387 | 3185 | 101 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3201 | 3011 | 72 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1783 | 1677 | -69 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1458 | 1371 | -83 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1402 | 1319 | -45 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1256 | 1182 | -36 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 695 | 653 | -45 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 245 | 230 | -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.