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 | A1g | 2644 | 2359 | 207 | A1g | 2152 | |||
2 | A1g | 1097 | 979 | 70 | A1g | 909 | |||
3 | A1g | 552 | 493 | 59 | A1g | 434 | |||
4 | A1u | 94 | 83 | -48 | A1u | 131 | |||
5 | A2u | 2645 | 2360 | 206 | A2u | 2154 | |||
6 | A2u | 1013 | 904 | 60 | A2u | 844 | |||
7 | Eg | 2693 | 2404 | 249 | Eg | 2155 | Eg and Eu modes switched | ||
8 | Eg | 1130 | 1009 | 79 | Eg | 929 | |||
9 | Eg | 738 | 659 | 34 | Eg | 625 | |||
10 | Eu | 2700 | 2409 | 230 | Eu | 2179 | Eg and Eu modes switched | ||
11 | Eu | 1137 | 1015 | 75 | Eu | 940 | |||
12 | Eu | 500 | 446 | 67 | Eu | 379 |
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.