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 | 1542 | 1533 | -38 | Ag | 1571 | |||
2 | Ag | 423 | 421 | -26 | Ag | 447 | |||
3 | Ag | 232 | 231 | -6 | Ag | 237 | |||
4 | Au | 90 | 89 | -21 | Au | 110 | |||
5 | B1u | 727 | 723 | -54 | B1u | 777 | |||
6 | B1u | 305 | 303 | -7 | B1u | 310 | |||
7 | B2g | 491 | 488 | -24 | B2g | 512 | |||
8 | B2u | 821 | 817 | -91 | B2u | 908 | |||
9 | B2u | 173 | 172 | -4 | B2u | 176 | |||
10 | B3g | 903 | 898 | -102 | B3g | 1000 | |||
11 | B3g | 327 | 326 | -21 | B3g | 347 | |||
12 | B3u | 279 | 277 | -11 | 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.