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 | 3286 | 3099 | ||||||
2 | Ag | 3180 | 2999 | 50 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1770 | 1669 | -1 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1489 | 1404 | -11 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1437 | 1355 | -20 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1265 | 1193 | -21 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 678 | 639 | -38 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 204 | 193 | ||||||
9 | Ag | 167 | 158 | 21 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1110 | 1047 | -3 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 965 | 910 | -12 | Au | 922 | opb O-H was 14 | ||
12 | Au | 173 | 163 | -5 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 71 | 67 | -3 | Au | 69 | twist was 16 | ||
14 | Bg | 1090 | 1028 | -32 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 936 | 883 | ||||||
16 | Bg | 267 | 252 | 22 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3371 | 3179 | 95 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3176 | 2995 | 56 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1821 | 1717 | -29 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1469 | 1386 | -68 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1421 | 1340 | -24 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1266 | 1194 | -24 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 701 | 661 | -37 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 263 | 248 | -20 | 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.