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' | 3167 | 3020 | 20 | A' | 3000 | |||
2 | A' | 3071 | 2929 | -2 | A' | 2931 | |||
3 | A' | 2048 | 1953 | -644 | A' | 2597 | |||
4 | A' | 1380 | 1316 | -159 | A' | 1475 | |||
5 | A' | 1354 | 1291 | -44 | A' | 1335 | |||
6 | A' | 1063 | 1013 | -61 | A' | 1074 | 976 switched from mode 11 | ||
7 | A' | 811 | 774 | -29 | A' | 803 | |||
8 | A' | 751 | 716 | 8 | A' | 708 | |||
9 | A" | 3076 | 2933 | -67 | A" | 3000 | |||
10 | A" | 1367 | 1304 | -126 | A" | 1430 | |||
11 | A" | 922 | 879 | -97 | A" | 976 | 1074 switched from mode 6 | ||
12 | A" | 180 | 172 |
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.