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' | 3656 | 3442 | -293 | A' | 3735 | |||
2 | A' | 3569 | 3360 | -300 | A' | 3660 | |||
3 | A' | 3509 | 3303 | -298 | A' | 3601 | |||
4 | A' | 1807 | 1701 | 85 | A' | 1616 | |||
5 | A' | 1743 | 1641 | 42 | A' | 1599 | |||
6 | A' | 515 | 485 | 174 | A' | 311 | |||
7 | A' | 269 | 253 | 110 | A' | 143 | |||
8 | A' | 215 | 202 | 99 | A' | 103 | |||
9 | A" | 3699 | 3482 | -263 | A" | 3745 | |||
10 | A" | 828 | 780 | 257 | A" | 523 | |||
11 | A" | 221 | 208 | 100 | A" | 108 | |||
12 | A" | 141 | 133 | 45 | 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.