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 | 3809 | 3438 | ||||||
2 | Ag | 3294 | 2973 | 24 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1944 | 1755 | 85 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1566 | 1413 | -2 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1535 | 1386 | 11 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1362 | 1229 | 15 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 735 | 663 | -14 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 184 | 166 | ||||||
9 | Ag | 164 | 148 | 11 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1213 | 1095 | 45 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 970 | 876 | -46 | Au | 922 | opb O-H was 14 | ||
12 | Au | 168 | 151 | -17 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 73 | 66 | -3 | Au | 69 | twist was 16 | ||
14 | Bg | 1209 | 1091 | 31 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 919 | 830 | ||||||
16 | Bg | 247 | 223 | -7 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3860 | 3484 | 400 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3291 | 2971 | 32 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1997 | 1802 | 56 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1559 | 1407 | -47 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1507 | 1361 | -3 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1362 | 1230 | 12 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 750 | 677 | -21 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 230 | 207 | -61 | 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.