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' | 3769 | 3728 | -7 | A' | 3735 | |||
2 | A' | 3646 | 3606 | -54 | A' | 3660 | |||
3 | A' | 3471 | 3432 | -169 | A' | 3601 | |||
4 | A' | 1608 | 1590 | -26 | A' | 1616 | |||
5 | A' | 1565 | 1548 | -51 | A' | 1599 | |||
6 | A' | 651 | 644 | 333 | A' | 311 | |||
7 | A' | 355 | 351 | 208 | A' | 143 | |||
8 | A' | 197 | 195 | 92 | A' | 103 | |||
9 | A" | 3726 | 3685 | -60 | A" | 3745 | |||
10 | A" | 821 | 812 | 289 | A" | 523 | |||
11 | A" | 231 | 229 | 121 | A" | 108 | |||
12 | A" | 217i | 214i | -302 | A" | 88 |
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.