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' | 3204 | 3088 | -49 | A' | 3137 | |||
2 | A' | 3105 | 2993 | 785 | A' | 2208 | |||
3 | A' | 2272 | 2190 | 569 | A' | 1621 | |||
4 | A' | 1675 | 1614 | 158 | A' | 1456 | |||
5 | A' | 1500 | 1446 | ||||||
6 | A' | 1231 | 1187 | -28 | A' | 1215 | |||
7 | A' | 947 | 912 | ||||||
8 | A' | 626 | 604 | ||||||
9 | A' | 254 | 245 | ||||||
10 | A" | 1093 | 1054 | -36 | A" | 1090 | |||
11 | A" | 783 | 755 | ||||||
12 | A" | 375 | 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.