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 | Ag | 1567 | 1540 | -31 | Ag | 1571 | |||
2 | Ag | 437 | 429 | -18 | Ag | 447 | |||
3 | Ag | 239 | 235 | -2 | Ag | 237 | |||
4 | Au | 90 | 88 | -22 | Au | 110 | |||
5 | B1u | 750 | 737 | -40 | B1u | 777 | |||
6 | B1u | 314 | 309 | -1 | B1u | 310 | |||
7 | B2g | 496 | 488 | -24 | B2g | 512 | |||
8 | B2u | 852 | 837 | -71 | B2u | 908 | |||
9 | B2u | 176 | 173 | -3 | B2u | 176 | |||
10 | B3g | 933 | 917 | -83 | B3g | 1000 | |||
11 | B3g | 336 | 330 | -17 | B3g | 347 | |||
12 | B3u | 284 | 279 | -9 | B3u | 288 |
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.