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' | 3732 | 3579 | 98 | A' | 3481 | |||
2 | A' | 3574 | 3427 | 107 | A' | 3320 | |||
3 | A' | 3143 | 3014 | 24 | A' | 2990 | |||
4 | A' | 1642 | 1575 | -37 | A' | 1612 | |||
5 | A' | 1466 | 1406 | -37 | A' | 1443 | |||
6 | A' | 1312 | 1258 | -67 | A' | 1325 | |||
7 | A' | 1143 | 1096 | -29 | A' | 1125 | |||
8 | A' | 907 | 869 | 26 | A' | 843 | |||
9 | A' | 433 | 415 | -24 | A' | 439 | |||
10 | A" | 949 | 910 | -75 | A" | 985 | |||
11 | A" | 617 | 592 | -78 | A" | 670 | |||
12 | A" | 320 | 307 | -86 | A" | 393 |
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.