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' | 3208 | 3208 | 71 | A' | 3137 | |||
2 | A' | 3089 | 3089 | 881 | A' | 2208 | |||
3 | A' | 2340 | 2340 | 719 | A' | 1621 | |||
4 | A' | 1731 | 1731 | 275 | A' | 1456 | |||
5 | A' | 1505 | 1505 | ||||||
6 | A' | 1230 | 1230 | 15 | A' | 1215 | |||
7 | A' | 975 | 975 | ||||||
8 | A' | 639 | 639 | ||||||
9 | A' | 253 | 253 | ||||||
10 | A" | 1106 | 1106 | 16 | A" | 1090 | |||
11 | A" | 785 | 785 | ||||||
12 | A" | 380 | 380 |
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.