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' | 3217 | 3087 | -50 | A' | 3137 | |||
2 | A' | 3096 | 2970 | 762 | A' | 2208 | |||
3 | A' | 2245 | 2154 | 533 | A' | 1621 | |||
4 | A' | 1684 | 1616 | 160 | A' | 1456 | |||
5 | A' | 1508 | 1447 | ||||||
6 | A' | 1234 | 1184 | -31 | A' | 1215 | |||
7 | A' | 947 | 909 | ||||||
8 | A' | 629 | 603 | ||||||
9 | A' | 252 | 242 | ||||||
10 | A" | 1103 | 1059 | -31 | A" | 1090 | |||
11 | A" | 780 | 749 | ||||||
12 | A" | 371 | 356 |
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.