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' | 3213 | 3074 | -63 | A' | 3137 | |||
2 | A' | 3090 | 2957 | 749 | A' | 2208 | |||
3 | A' | 2346 | 2244 | 623 | A' | 1621 | |||
4 | A' | 1730 | 1655 | 199 | A' | 1456 | |||
5 | A' | 1508 | 1442 | ||||||
6 | A' | 1230 | 1177 | -38 | A' | 1215 | |||
7 | A' | 978 | 936 | ||||||
8 | A' | 638 | 611 | ||||||
9 | A' | 254 | 243 | ||||||
10 | A" | 1105 | 1057 | -33 | A" | 1090 | |||
11 | A" | 787 | 753 | ||||||
12 | A" | 383 | 366 |
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.