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' | 3440 | 3301 | ||||||
2 | A' | 3171 | 3043 | ||||||
3 | A' | 2110 | 2025 | -19 | A' | 2044 | CCN str | ||
4 | A' | 1504 | 1443 | ||||||
5 | A' | 1143 | 1097 | -27 | A' | 1124 | |||
6 | A' | 1053 | 1011 | 10 | A' | 1000 | NH deform. | ||
7 | A' | 826 | 793 | 100 | A' | 693 | CH2 wag | ||
8 | A' | 384 | 369 | -98 | A' | 466 | CCN bend | ||
9 | A" | 3259 | 3127 | ||||||
10 | A" | 1067 | 1024 | 41 | A" | 983 | CH2 rock | ||
11 | A" | 968 | 929 | 57 | A" | 872 | torsion | ||
12 | A" | 368 | 354 | -56 | A" | 409 | CCN bend |
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.