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' | 3181 | 3058 | 25 | A' | 3033 | |||
2 | A' | 3079 | 2959 | 5 | A' | 2954 | |||
3 | A' | 1548 | 1488 | 35 | A' | 1453 | |||
4 | A' | 1454 | 1398 | -10 | A' | 1408 | |||
5 | A' | 1166 | 1120 | -63 | A' | 1183 | |||
6 | A' | 1112 | 1068 | -49 | A' | 1117 | |||
7 | A' | 888 | 853 | -49 | A' | 902 | |||
8 | A' | 449 | 432 | -50 | A' | 482 | |||
9 | A" | 3175 | 3052 | 32 | A" | 3020 | |||
10 | A" | 1534 | 1475 | 34 | A" | 1441 | |||
11 | A" | 1114 | 1071 | ||||||
12 | A" | 141 | 136 | -34 | 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.