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' | 3537 | 3537 | 536 | A' | 3001 | |||
2 | A' | 3376 | 3376 | 421 | A' | 2955 | |||
3 | A' | 3363 | 3363 | 463 | A' | 2900 | |||
4 | A' | 2302 | 2302 | 48 | A' | 2254 | |||
5 | A' | 1707 | 1707 | 242 | A' | 1465 | |||
6 | A' | 1659 | 1659 | 226 | A' | 1433 | |||
7 | A' | 1594 | 1594 | 207 | A' | 1387 | |||
8 | A' | 1484 | 1484 | 165 | A' | 1319 | |||
9 | A' | 1196 | 1196 | 119 | A' | 1077 | |||
10 | A' | 1103 | 1103 | 98 | A' | 1005 | |||
11 | A' | 877 | 877 | 41 | A' | 836 | |||
12 | A' | 543 | 543 | -2 | A' | 545 | |||
13 | A' | 213 | 213 | -13 | A' | 226 | |||
14 | A" | 3541 | 3541 | 540 | A" | 3001 | |||
15 | A" | 3479 | 3479 | 630 | A" | 2849 | |||
16 | A" | 1701 | 1701 | 236 | A" | 1465 | |||
17 | A" | 1401 | 1401 | 145 | A" | 1256 | |||
18 | A" | 1217 | 1217 | 195 | A" | 1022 | |||
19 | A" | 861 | 861 | 75 | A" | 786 | |||
20 | A" | 374 | 374 | -4 | A" | 378 | |||
21 | A" | 212 | 212 | -10 | 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.