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 | 3194 | 3025 | ||||||
2 | Ag | 1581 | 1497 | 9 | Ag | 1488 | |||
3 | Ag | 1300 | 1232 | -27 | Ag | 1259 | |||
4 | Au | 175 | 166 | 82 | Au | 84 | |||
5 | B1u | 3185 | 3017 | ||||||
6 | B1u | 1486 | 1408 | ||||||
7 | B2g | 1152 | 1091 | 190 | B3u | 901 | |||
8 | B2u | 3318 | 3143 | 2040 | B2g | 1103 | |||
9 | B2u | 848 | 803 | ||||||
10 | B3g | 3303 | 3129 | 2316 | B2u | 813 | |||
11 | B3g | 1254 | 1188 | -1791 | B1u | 2979 | |||
12 | B3u | 1017 | 963 | -448 | 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.