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 | 3315 | 2992 | ||||||
2 | Ag | 1685 | 1521 | 32 | Ag | 1488 | |||
3 | Ag | 1355 | 1223 | -35 | Ag | 1259 | |||
4 | Au | 275 | 248 | 164 | Au | 84 | |||
5 | B1u | 3308 | 2986 | ||||||
6 | B1u | 1614 | 1457 | ||||||
7 | B2g | 1220 | 1101 | 200 | B3u | 901 | |||
8 | B2u | 3434 | 3100 | 1997 | B2g | 1103 | |||
9 | B2u | 958 | 864 | ||||||
10 | B3g | 3416 | 3083 | 2270 | B2u | 813 | |||
11 | B3g | 1370 | 1237 | -1742 | B1u | 2979 | |||
12 | B3u | 1091 | 984 | -427 | 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.