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' | 3467 | 3208 | -442 | A' | 3650 | |||
2 | A' | 3138 | 2904 | -391 | A' | 3294 | |||
3 | A' | 1770 | 1638 | 33 | A' | 1605 | |||
4 | A' | 1485 | 1374 | 20 | A' | 1353 | |||
5 | A' | 1208 | 1117 | 2 | A' | 1115 | |||
6 | A' | 1019 | 943 | 48 | A' | 895 | |||
7 | A" | 3320 | 3071 | -287 | A" | 3359 | |||
8 | A" | 1296 | 1199 | -96 | A" | 1295 | |||
9 | A" | 163 | 151 | -235 | A" | 386 |
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.