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 | 3060 | 3042 | ||||||
2 | Ag | 1485 | 1476 | -12 | Ag | 1488 | |||
3 | Ag | 1240 | 1233 | -26 | Ag | 1259 | |||
4 | Au | 639i | 635i | -719 | Au | 84 | |||
5 | B1u | 3056 | 3039 | ||||||
6 | B1u | 1389 | 1381 | ||||||
7 | B2g | 1066 | 1060 | 159 | B3u | 901 | |||
8 | B2u | 3192 | 3173 | 2070 | B2g | 1103 | |||
9 | B2u | 807 | 803 | ||||||
10 | B3g | 3175 | 3157 | 2344 | B2u | 813 | |||
11 | B3g | 1179 | 1172 | -1807 | B1u | 2979 | |||
12 | B3u | 927 | 921 | -490 | 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.