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 | 1550 | 1538 | -33 | Ag | 1571 | |||
2 | Ag | 424 | 421 | -26 | Ag | 447 | |||
3 | Ag | 233 | 231 | -6 | Ag | 237 | |||
4 | Au | 92 | 91 | -19 | Au | 110 | |||
5 | B1u | 730 | 724 | -53 | B1u | 777 | |||
6 | B1u | 304 | 302 | -8 | B1u | 310 | |||
7 | B2g | 492 | 488 | -24 | B2g | 512 | |||
8 | B2u | 826 | 819 | -89 | B2u | 908 | |||
9 | B2u | 174 | 172 | -4 | B2u | 176 | |||
10 | B3g | 909 | 902 | -98 | B3g | 1000 | |||
11 | B3g | 328 | 326 | -21 | B3g | 347 | |||
12 | B3u | 281 | 278 | -10 | 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.