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 | 3125 | 2991 | ||||||
2 | Ag | 3086 | 2954 | 5 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1745 | 1670 | 0 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1479 | 1416 | 1 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1413 | 1353 | -22 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1282 | 1227 | 13 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 693 | 663 | -14 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 206 | 198 | ||||||
9 | Ag | 169 | 162 | 25 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1106 | 1058 | 8 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1003 | 960 | 38 | Au | 922 | opb O-H was 14 | ||
12 | Au | 185 | 177 | 8 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 73 | 70 | 0 | Au | 69 | twist was 16 | ||
14 | Bg | 1087 | 1041 | -19 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 978 | 936 | ||||||
16 | Bg | 267 | 256 | 26 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3240 | 3101 | 17 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3080 | 2948 | 10 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1822 | 1744 | -2 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1451 | 1389 | -65 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1413 | 1353 | -11 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1283 | 1228 | 10 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 728 | 696 | -2 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 280 | 268 | -0 | 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.