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' | 3819 | 3642 | -93 | A' | 3735 | |||
2 | A' | 3716 | 3544 | -116 | A' | 3660 | |||
3 | A' | 3544 | 3380 | -221 | A' | 3601 | |||
4 | A' | 1665 | 1588 | -28 | A' | 1616 | |||
5 | A' | 1628 | 1553 | -46 | A' | 1599 | |||
6 | A' | 437 | 417 | 106 | A' | 311 | |||
7 | A' | 227 | 216 | 73 | A' | 143 | |||
8 | A' | 171 | 163 | 60 | A' | 103 | |||
9 | A" | 3878 | 3699 | -46 | A" | 3745 | |||
10 | A" | 780 | 744 | 221 | A" | 523 | |||
11 | A" | 168 | 160 | 52 | A" | 108 | |||
12 | A" | 139 | 132 | 44 | 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.