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' | 3130 | 3020 | 27 | A' | 2993 | |||
2 | A' | 1559 | 1505 | 37 | A' | 1468 | |||
3 | A' | 1366 | 1318 | -33 | A' | 1351 | |||
4 | A' | 1119 | 1079 | 11 | A' | 1068 | |||
5 | A' | 624 | 602 | -158 | A' | 760 | |||
6 | A' | 321 | 310 | -75 | A' | 385 | |||
7 | A" | 3216 | 3103 | 55 | A" | 3048 | |||
8 | A" | 1246 | 1202 | -34 | A" | 1236 | |||
9 | A" | 982 | 947 | -53 | A" | 1000 |
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.