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' | 3603 | 3441 | -294 | A' | 3735 | |||
2 | A' | 3532 | 3373 | -287 | A' | 3660 | |||
3 | A' | 3334 | 3184 | -417 | A' | 3601 | |||
4 | A' | 1754 | 1675 | 59 | A' | 1616 | |||
5 | A' | 1687 | 1611 | 12 | A' | 1599 | |||
6 | A' | 552 | 527 | 216 | A' | 311 | |||
7 | A' | 290 | 277 | 134 | A' | 143 | |||
8 | A' | 211 | 202 | 99 | A' | 103 | |||
9 | A" | 3669 | 3504 | -241 | A" | 3745 | |||
10 | A" | 893 | 852 | 329 | A" | 523 | |||
11 | A" | 228 | 218 | 110 | A" | 108 | |||
12 | A" | 117 | 112 | 24 | 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.