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' | 3816 | 3755 | 20 | A' | 3735 | |||
2 | A' | 3715 | 3656 | -4 | A' | 3660 | |||
3 | A' | 3487 | 3431 | -170 | A' | 3601 | |||
4 | A' | 1633 | 1606 | -10 | A' | 1616 | |||
5 | A' | 1596 | 1570 | -29 | A' | 1599 | |||
6 | A' | 549 | 540 | 229 | A' | 311 | |||
7 | A' | 305 | 300 | 157 | A' | 143 | |||
8 | A' | 110 | 109 | 6 | A' | 103 | |||
9 | A" | 3814 | 3753 | 8 | A" | 3745 | |||
10 | A" | 780 | 768 | 245 | A" | 523 | |||
11 | A" | 188 | 185 | 77 | A" | 108 | |||
12 | A" | 202i | 199i | -287 | 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.