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 | 3869 | 3499 | ||||||
2 | Ag | 3300 | 2985 | 36 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1935 | 1750 | 80 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1569 | 1419 | 4 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1523 | 1378 | 3 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1350 | 1221 | 7 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 734 | 664 | -13 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 184 | 166 | ||||||
9 | Ag | 165 | 149 | 12 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1208 | 1092 | 42 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 964 | 872 | -50 | Au | 922 | opb O-H was 14 | ||
12 | Au | 165 | 149 | -20 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 75 | 68 | -1 | Au | 69 | twist was 16 | ||
14 | Bg | 1205 | 1090 | 30 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 914 | 827 | ||||||
16 | Bg | 241 | 218 | -12 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3908 | 3534 | 450 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3298 | 2982 | 44 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1984 | 1794 | 48 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1562 | 1412 | -42 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1501 | 1357 | -7 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1353 | 1224 | 6 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 744 | 673 | -25 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 224 | 203 | -65 | 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.