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' | 3604 | 3555 | -2 | A' | 3557 | |||
2 | A' | 1240 | 1223 | -84 | A' | 1307 | |||
3 | A' | 1122 | 1107 | -73 | A' | 1180 | |||
4 | A' | 947 | 934 | -104 | A' | 1038 | |||
5 | A' | 645 | 636 | -75 | A' | 711 | |||
6 | A' | 490 | 483 | -86 | A' | 569 | |||
7 | A' | 463 | 457 | -91 | A' | 548 | |||
8 | A' | 338 | 333 | -72 | A' | 405 | |||
9 | A" | 1159 | 1143 | -99 | A" | 1242 | |||
10 | A" | 494 | 487 | -89 | A" | 576 | |||
11 | A" | 341 | 336 | -72 | A" | 408 | |||
12 | A" | 134 | 132 | -59 | A" | 191 |
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.