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 | A' | 3132 | 3022 | 21 | A' | 3001 | |||
2 | A' | 3055 | 2948 | -7 | A' | 2955 | |||
3 | A' | 3048 | 2941 | 41 | A' | 2900 | |||
4 | A' | 2363 | 2280 | 26 | A' | 2254 | |||
5 | A' | 1504 | 1452 | -13 | A' | 1465 | |||
6 | A' | 1471 | 1419 | -14 | A' | 1433 | |||
7 | A' | 1415 | 1365 | -22 | A' | 1387 | |||
8 | A' | 1346 | 1299 | -20 | A' | 1319 | |||
9 | A' | 1091 | 1053 | -24 | A' | 1077 | |||
10 | A' | 1016 | 981 | -24 | A' | 1005 | |||
11 | A' | 841 | 812 | -24 | A' | 836 | |||
12 | A' | 552 | 532 | -13 | A' | 545 | |||
13 | A' | 215 | 208 | -18 | A' | 226 | |||
14 | A" | 3136 | 3026 | 25 | A" | 3001 | |||
15 | A" | 3082 | 2974 | 125 | A" | 2849 | |||
16 | A" | 1496 | 1444 | -21 | A" | 1465 | |||
17 | A" | 1286 | 1241 | -15 | A" | 1256 | |||
18 | A" | 1113 | 1074 | 52 | A" | 1022 | |||
19 | A" | 789 | 762 | -24 | A" | 786 | |||
20 | A" | 404 | 390 | 12 | A" | 378 | |||
21 | A" | 219 | 211 | -11 | A" | 222 |
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.