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' | 3242 | 3129 | ||||||
2 | A' | 3153 | 3043 | ||||||
3 | A' | 3136 | 3027 | ||||||
4 | A' | 1666 | 1608 | ||||||
5 | A' | 1545 | 1492 | ||||||
6 | A' | 1421 | 1371 | ||||||
7 | A' | 1285 | 1241 | ||||||
8 | A' | 1136 | 1096 | ||||||
9 | A' | 885 | 854 | ||||||
10 | A' | 602 | 581 | ||||||
11 | A' | 337 | 325 | -165 | A' | 490 | +-50 | ||
12 | A" | 1011 | 976 | ||||||
13 | A" | 1005 | 970 | ||||||
14 | A" | 677 | 653 | ||||||
15 | A" | 179 | 173 | 23 | 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.