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' | 3223 | 3070 | -67 | A' | 3137 | |||
2 | A' | 3092 | 2946 | 738 | A' | 2208 | |||
3 | A' | 2361 | 2249 | 628 | A' | 1621 | |||
4 | A' | 1741 | 1658 | 202 | A' | 1456 | |||
5 | A' | 1488 | 1418 | ||||||
6 | A' | 1224 | 1166 | -49 | A' | 1215 | |||
7 | A' | 969 | 923 | ||||||
8 | A' | 637 | 607 | ||||||
9 | A' | 254 | 242 | ||||||
10 | A" | 1101 | 1048 | -42 | A" | 1090 | |||
11 | A" | 783 | 746 | ||||||
12 | A" | 380 | 362 |
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.