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' | 3394 | 3064 | -73 | A' | 3137 | |||
2 | A' | 3273 | 2954 | 746 | A' | 2208 | |||
3 | A' | 2552 | 2304 | 683 | A' | 1621 | |||
4 | A' | 1852 | 1671 | 215 | A' | 1456 | |||
5 | A' | 1655 | 1494 | ||||||
6 | A' | 1343 | 1212 | -3 | A' | 1215 | |||
7 | A' | 962 | 869 | ||||||
8 | A' | 675 | 609 | ||||||
9 | A' | 282 | 255 | ||||||
10 | A" | 1262 | 1139 | 49 | A" | 1090 | |||
11 | A" | 863 | 779 | ||||||
12 | A" | 446 | 403 |
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.