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 | 1627 | 1605 | 34 | Ag | 1571 | |||
2 | Ag | 410 | 404 | -43 | Ag | 447 | |||
3 | Ag | 225 | 222 | -15 | Ag | 237 | |||
4 | Au | 91 | 90 | -20 | Au | 110 | |||
5 | B1u | 713 | 704 | -73 | B1u | 777 | |||
6 | B1u | 295 | 291 | -19 | B1u | 310 | |||
7 | B2g | 526 | 519 | 7 | B2g | 512 | |||
8 | B2u | 823 | 811 | -97 | B2u | 908 | |||
9 | B2u | 169 | 167 | -9 | B2u | 176 | |||
10 | B3g | 895 | 883 | -117 | B3g | 1000 | |||
11 | B3g | 327 | 323 | -24 | B3g | 347 | |||
12 | B3u | 280 | 276 | -12 | 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.