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' | 3149 | 3052 | 19 | A' | 3033 | |||
2 | A' | 3040 | 2947 | -7 | A' | 2954 | |||
3 | A' | 1491 | 1445 | -8 | A' | 1453 | |||
4 | A' | 1447 | 1403 | -5 | A' | 1408 | |||
5 | A' | 1216 | 1179 | -4 | A' | 1183 | |||
6 | A' | 1158 | 1122 | 5 | A' | 1117 | |||
7 | A' | 916 | 888 | -14 | A' | 902 | |||
8 | A' | 479 | 464 | -18 | A' | 482 | |||
9 | A" | 3140 | 3044 | 24 | A" | 3020 | |||
10 | A" | 1477 | 1432 | -9 | A" | 1441 | |||
11 | A" | 1128 | 1094 | ||||||
12 | A" | 131 | 127 | -43 | A" | 170 |
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.