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 | 2985 | 2949 | ||||||
2 | Ag | 2063 | 2038 | -911 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1572 | 1553 | -117 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1439 | 1421 | 6 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1368 | 1351 | -24 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1283 | 1268 | 54 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 706 | 697 | 20 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 302 | 298 | ||||||
9 | Ag | 178 | 176 | 39 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1242 | 1226 | 176 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1023 | 1011 | 89 | Au | 922 | opb O-H was 14 | ||
12 | Au | 217 | 214 | 46 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 81 | 80 | 11 | Au | 69 | twist was 16 | ||
14 | Bg | 1193 | 1179 | 119 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1031 | 1018 | ||||||
16 | Bg | 306 | 302 | 72 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 2984 | 2947 | -137 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 2297 | 2269 | -669 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1764 | 1742 | -4 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1472 | 1454 | -0 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1374 | 1357 | -7 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1325 | 1308 | 90 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 770 | 760 | 62 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 450 | 444 | 176 | 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.