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' | 3220 | 3081 | -56 | A' | 3137 | |||
2 | A' | 3094 | 2961 | 753 | A' | 2208 | |||
3 | A' | 2352 | 2250 | 629 | A' | 1621 | |||
4 | A' | 1737 | 1662 | 206 | A' | 1456 | |||
5 | A' | 1517 | 1451 | ||||||
6 | A' | 1236 | 1183 | -32 | A' | 1215 | |||
7 | A' | 975 | 933 | ||||||
8 | A' | 632 | 605 | ||||||
9 | A' | 251 | 240 | ||||||
10 | A" | 1117 | 1069 | -21 | A" | 1090 | |||
11 | A" | 786 | 752 | ||||||
12 | A" | 379 | 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.