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' | 4128 | 4128 | 477 | A' | 3650 | |||
2 | A' | 3438 | 3438 | 328 | A' | 3110 | |||
3 | A' | 3325 | 3325 | 352 | A' | 2973 | |||
4 | A' | 1939 | 1939 | 300 | A' | 1639 | |||
5 | A' | 1604 | 1604 | 194 | A' | 1410 | |||
6 | A' | 1511 | 1511 | 192 | A' | 1319 | |||
7 | A' | 1315 | 1315 | 149 | A' | 1166 | |||
8 | A' | 1074 | 1074 | 182 | A' | 893 | |||
9 | A' | 580 | 580 | 50 | A' | 530 | |||
10 | A" | 1135 | 1135 | 182 | A" | 953 | |||
11 | A" | 879 | 879 | 105 | A" | 774 | |||
12 | A" | 408 | 408 | 8 | A" | 400 |
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.