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' | 3876 | 3731 | -4 | A' | 3735 | |||
2 | A' | 3782 | 3640 | -20 | A' | 3660 | |||
3 | A' | 3713 | 3574 | -27 | A' | 3601 | |||
4 | A' | 1658 | 1596 | -20 | A' | 1616 | |||
5 | A' | 1639 | 1578 | -21 | A' | 1599 | |||
6 | A' | 355 | 342 | 31 | A' | 311 | |||
7 | A' | 183 | 176 | 33 | A' | 143 | |||
8 | A' | 147 | 141 | 38 | A' | 103 | |||
9 | A" | 3896 | 3750 | 5 | A" | 3745 | |||
10 | A" | 630 | 606 | 83 | A" | 523 | |||
11 | A" | 145 | 140 | 32 | A" | 108 | |||
12 | A" | 131 | 126 | 38 | 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.