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 | 3070 | 2951 | ||||||
2 | Ag | 2934 | 2820 | -129 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1724 | 1657 | -13 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1508 | 1450 | 35 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1414 | 1360 | -15 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1293 | 1243 | 29 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 695 | 668 | -9 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 219 | 211 | ||||||
9 | Ag | 181 | 174 | 37 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1123 | 1079 | 29 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1020 | 981 | 59 | Au | 922 | opb O-H was 14 | ||
12 | Au | 193 | 185 | 17 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 77 | 74 | 5 | Au | 69 | twist was 16 | ||
14 | Bg | 1088 | 1046 | -14 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1015 | 976 | ||||||
16 | Bg | 283 | 272 | 42 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3109 | 2989 | -95 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3039 | 2922 | -17 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1814 | 1744 | -2 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1470 | 1413 | -41 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1416 | 1362 | -2 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1293 | 1243 | 25 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 738 | 710 | 12 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 307 | 295 | 27 | 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.