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 | 1521 | 1505 | -30 | Ag | 1535 | |||
2 | Ag | 263 | 260 | -5 | Ag | 265 | |||
3 | Ag | 143 | 141 | -3 | Ag | 144 | |||
4 | Au | 53 | 53 | -13 | Au | 66 | |||
5 | B1u | 618 | 612 | -23 | B1u | 635 | B3U | ||
6 | B1u | 186 | 184 | -4 | B1u | 188 | B3U | ||
7 | B2g | 456 | 451 | -13 | B2g | 464 | |||
8 | B2u | 733 | 725 | -41 | B2u | 766 | |||
9 | B2u | 114 | 113 | -6 | B2u | 119 | |||
10 | B3g | 844 | 836 | -44 | B3g | 880 | B1G | ||
11 | B3g | 206 | 204 | -4 | B3g | 208 | B1G | ||
12 | B3u | 243 | 241 | -4 | B3u | 245 | B1U |
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.