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' | 3544 | 3544 | 429 | A' | 3115 | |||
2 | A' | 3447 | 3447 | 397 | A' | 3050 | |||
3 | A' | 3391 | 3391 | 396 | A' | 2995 | |||
4 | A' | 1790 | 1790 | 197 | A' | 1593 | |||
5 | A' | 1539 | 1539 | 163 | A' | 1376 | |||
6 | A' | 1386 | 1386 | 144 | A' | 1242 | |||
7 | A' | 1092 | 1092 | 100 | A' | 992 | |||
8 | A' | 606 | 606 | 60 | A' | 545 | |||
9 | A' | 332 | 332 | 23 | A' | 309 | |||
10 | A" | 1075 | 1075 | 126 | A" | 948 | |||
11 | A" | 972 | 972 | 62 | A" | 910 | |||
12 | A" | 589 | 589 | 49 | A" | 539 |
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.