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' | 3507 | 3397 | -338 | A' | 3735 | |||
2 | A' | 3444 | 3336 | -324 | A' | 3660 | |||
3 | A' | 3221 | 3120 | -481 | A' | 3601 | |||
4 | A' | 1763 | 1708 | 92 | A' | 1616 | |||
5 | A' | 1701 | 1648 | 49 | A' | 1599 | |||
6 | A' | 569 | 551 | 240 | A' | 311 | |||
7 | A' | 307 | 297 | 154 | A' | 143 | |||
8 | A' | 208 | 202 | 99 | A' | 103 | |||
9 | A" | 3574 | 3463 | -282 | A" | 3745 | |||
10 | A" | 897 | 869 | 346 | A" | 523 | |||
11 | A" | 229 | 222 | 114 | A" | 108 | |||
12 | A" | 85 | 82 | -6 | A" | 88 |
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.