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 | 3169 | 3036 | ||||||
2 | Ag | 1559 | 1494 | 5 | Ag | 1488 | |||
3 | Ag | 1283 | 1230 | -29 | Ag | 1259 | |||
4 | Au | 381i | 365i | -449 | Au | 84 | |||
5 | B1u | 3163 | 3030 | ||||||
6 | B1u | 1458 | 1398 | ||||||
7 | B2g | 1116 | 1070 | 168 | B3u | 901 | |||
8 | B2u | 3302 | 3164 | 2061 | B2g | 1103 | |||
9 | B2u | 841 | 806 | ||||||
10 | B3g | 3287 | 3149 | 2336 | B2u | 813 | |||
11 | B3g | 1232 | 1181 | -1798 | B1u | 2979 | |||
12 | B3u | 985 | 944 | -468 | B1u | 1412 |
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.