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 | 2972 | 2956 | ||||||
2 | Ag | 2785 | 2770 | -179 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1631 | 1622 | -48 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1458 | 1450 | 35 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1368 | 1361 | -14 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1217 | 1210 | -4 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 665 | 661 | -16 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 213 | 211 | ||||||
9 | Ag | 180 | 179 | 42 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1078 | 1072 | 22 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 962 | 956 | 34 | Au | 922 | opb O-H was 14 | ||
12 | Au | 185 | 184 | 15 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 77 | 76 | 7 | Au | 69 | twist was 16 | ||
14 | Bg | 1039 | 1033 | -27 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 968 | 962 | ||||||
16 | Bg | 276 | 275 | 45 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 2989 | 2973 | -111 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 2913 | 2897 | -42 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1714 | 1705 | -41 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1432 | 1424 | -30 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1370 | 1362 | -2 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1220 | 1214 | -4 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 709 | 705 | 7 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 296 | 294 | 26 | 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.