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 | 3341 | 3025 | ||||||
2 | Ag | 3217 | 2913 | -36 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1821 | 1649 | -21 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1595 | 1444 | 29 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1548 | 1402 | 27 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1333 | 1207 | -7 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 732 | 663 | -14 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 249 | 226 | ||||||
9 | Ag | 184 | 166 | 29 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1231 | 1115 | 65 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1120 | 1014 | 92 | Au | 922 | opb O-H was 14 | ||
12 | Au | 206 | 186 | 18 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 96 | 87 | 17 | Au | 69 | twist was 16 | ||
14 | Bg | 1218 | 1103 | 43 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1079 | 977 | ||||||
16 | Bg | 293 | 265 | 35 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3368 | 3050 | -34 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3309 | 2996 | 58 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1880 | 1703 | -43 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1569 | 1421 | -33 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1543 | 1398 | 34 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1324 | 1199 | -19 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 760 | 688 | -10 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 328 | 297 | 29 | 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.