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 | 2982 | 2951 | ||||||
2 | Ag | 2606 | 2579 | -370 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1629 | 1612 | -58 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1475 | 1460 | 45 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1362 | 1348 | -27 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1254 | 1241 | 27 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 673 | 666 | -11 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 228 | 225 | ||||||
9 | Ag | 183 | 181 | 44 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1109 | 1097 | 47 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 986 | 976 | 54 | Au | 922 | opb O-H was 14 | ||
12 | Au | 193 | 191 | 23 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 78 | 77 | 8 | Au | 69 | twist was 16 | ||
14 | Bg | 1060 | 1049 | -11 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1002 | 991 | ||||||
16 | Bg | 285 | 282 | 52 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 2986 | 2955 | -129 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 2787 | 2758 | -180 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1739 | 1721 | -25 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1445 | 1430 | -24 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1368 | 1354 | -10 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1256 | 1243 | 25 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 725 | 718 | 20 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 329 | 326 | 58 | 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.