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' | 3199 | 3179 | ||||||
2 | A' | 3093 | 3074 | ||||||
3 | A' | 3070 | 3051 | ||||||
4 | A' | 1619 | 1609 | ||||||
5 | A' | 1500 | 1491 | ||||||
6 | A' | 1351 | 1343 | ||||||
7 | A' | 1228 | 1221 | ||||||
8 | A' | 1099 | 1092 | ||||||
9 | A' | 857 | 852 | ||||||
10 | A' | 592 | 589 | ||||||
11 | A' | 333 | 331 | -159 | A' | 490 | +-50 | ||
12 | A" | 973 | 967 | ||||||
13 | A" | 954 | 948 | ||||||
14 | A" | 645 | 642 | ||||||
15 | A" | 176 | 175 | 25 | A" | 150 | +-20 |
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.