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 | A' | 3259 | 3094 | -43 | A' | 3137 | |||
2 | A' | 3138 | 2979 | 771 | A' | 2208 | |||
3 | A' | 2258 | 2143 | 522 | A' | 1621 | |||
4 | A' | 1705 | 1619 | 163 | A' | 1456 | |||
5 | A' | 1530 | 1452 | ||||||
6 | A' | 1247 | 1183 | -32 | A' | 1215 | |||
7 | A' | 954 | 906 | ||||||
8 | A' | 616 | 585 | ||||||
9 | A' | 245 | 233 | ||||||
10 | A" | 1097 | 1041 | -49 | A" | 1090 | |||
11 | A" | 778 | 739 | ||||||
12 | A" | 361 | 342 |
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.