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 | A1 | 624 | 620 | -113 | A1 | 733 | |||
2 | A1 | 346 | 344 | -36 | A1 | 380 | |||
3 | A1 | 225 | 224 | -18 | A1 | 242 | |||
4 | A1 | 144 | 143 | -11 | A1 | 154 | |||
5 | A2 | 163 | 162 | -13 | A2 | 175 | |||
6 | B1 | 632 | 628 | -55 | B1 | 683 | |||
7 | B1 | 214 | 213 | -16 | B1 | 229 | |||
8 | B2 | 611 | 607 | -161 | B2 | 768 | |||
9 | B2 | 243 | 242 | -20 | B2 | 262 |
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.