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' | 3283 | 3283 | 282 | A' | 3001 | |||
2 | A' | 3227 | 3227 | 272 | A' | 2955 | |||
3 | A' | 3205 | 3205 | 305 | A' | 2900 | |||
4 | A' | 2619 | 2619 | 365 | A' | 2254 | |||
5 | A' | 1638 | 1638 | 173 | A' | 1465 | |||
6 | A' | 1613 | 1613 | 180 | A' | 1433 | |||
7 | A' | 1554 | 1554 | 167 | A' | 1387 | |||
8 | A' | 1481 | 1481 | 162 | A' | 1319 | |||
9 | A' | 1188 | 1188 | 111 | A' | 1077 | |||
10 | A' | 1077 | 1077 | 72 | A' | 1005 | |||
11 | A' | 886 | 886 | 50 | A' | 836 | |||
12 | A' | 596 | 596 | 51 | A' | 545 | |||
13 | A' | 234 | 234 | 8 | A' | 226 | |||
14 | A" | 3292 | 3292 | 291 | A" | 3001 | |||
15 | A" | 3266 | 3266 | 417 | A" | 2849 | |||
16 | A" | 1630 | 1630 | 165 | A" | 1465 | |||
17 | A" | 1402 | 1402 | 146 | A" | 1256 | |||
18 | A" | 1219 | 1219 | 197 | A" | 1022 | |||
19 | A" | 851 | 851 | 65 | A" | 786 | |||
20 | A" | 435 | 435 | 57 | A" | 378 | |||
21 | A" | 243 | 243 | 21 | 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.