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' | 3061 | 2832 | -189 | A' | 3021 | |||
2 | A' | 1227 | 1135 | -178 | A' | 1313 | |||
3 | A' | 1129 | 1045 | -62 | A' | 1107 | |||
4 | A' | 688 | 636 | -176 | A' | 812 | affected by fermi resonance 2nu6 | ||
5 | A' | 532 | 492 | -104 | A' | 596 | |||
6 | A' | 351 | 324 | -88 | A' | 413 | |||
7 | A" | 1391 | 1287 | -64 | A" | 1351 | |||
8 | A" | 1184 | 1096 | -31 | A" | 1127 | |||
9 | A" | 298 | 276 | -90 | A" | 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.