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 | 3036 | 3009 | ||||||
2 | Ag | 1755 | 1739 | -1210 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1590 | 1575 | -95 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1398 | 1385 | -30 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1275 | 1263 | -112 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 866 | 858 | -356 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 662 | 656 | -21 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 344 | 341 | ||||||
9 | Ag | 148 | 147 | 10 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1279 | 1267 | 217 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1013 | 1004 | 82 | Au | 922 | opb O-H was 14 | ||
12 | Au | 224 | 222 | 54 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 96 | 95 | 26 | Au | 69 | twist was 16 | ||
14 | Bg | 1235 | 1223 | 163 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1029 | 1019 | ||||||
16 | Bg | 319 | 316 | 86 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3033 | 3005 | -79 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 1955 | 1937 | -1002 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1622 | 1608 | -138 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1494 | 1481 | 27 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1391 | 1378 | 14 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1266 | 1255 | 37 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 742 | 735 | 37 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 509 | 504 | 236 | 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.