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 | 3120 | 3001 | ||||||
2 | Ag | 2219 | 2134 | -815 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1630 | 1568 | -102 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1475 | 1419 | 4 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1392 | 1339 | -36 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1276 | 1227 | 13 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 688 | 662 | -15 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 293 | 282 | ||||||
9 | Ag | 192 | 185 | 48 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1235 | 1188 | 138 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 1057 | 1017 | 95 | Au | 922 | opb O-H was 14 | ||
12 | Au | 220 | 212 | 44 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 97 | 94 | 24 | Au | 69 | twist was 16 | ||
14 | Bg | 1184 | 1139 | 79 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 1073 | 1032 | ||||||
16 | Bg | 315 | 303 | 73 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3118 | 3000 | -84 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 2485 | 2391 | -548 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1691 | 1627 | -119 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1511 | 1454 | -0 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1438 | 1383 | 19 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1269 | 1221 | 3 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 742 | 713 | 15 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 423 | 407 | 139 | 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.