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 | 3323 | 3323 | ||||||
2 | Ag | 2168 | 2168 | -781 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1866 | 1866 | 196 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1466 | 1466 | 51 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1364 | 1364 | -11 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 969 | 969 | -245 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 723 | 723 | 46 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 548 | 548 | ||||||
9 | Ag | 238 | 238 | 101 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1492 | 1492 | 442 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 959 | 959 | 37 | Au | 922 | opb O-H was 14 | ||
12 | Au | 248 | 248 | 80 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 96 | 96 | 27 | Au | 69 | twist was 16 | ||
14 | Bg | 1490 | 1490 | 430 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 985 | 985 | ||||||
16 | Bg | 338 | 338 | 108 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3321 | 3321 | 237 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 2838 | 2838 | -100 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1810 | 1810 | 64 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1798 | 1798 | 344 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1460 | 1460 | 96 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1329 | 1329 | 111 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 772 | 772 | 74 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 667 | 667 | 399 | 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.