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' | 3186 | 3047 | 14 | A' | 3033 | |||
2 | A' | 3067 | 2933 | -21 | A' | 2954 | |||
3 | A' | 1488 | 1423 | -30 | A' | 1453 | |||
4 | A' | 1457 | 1393 | -15 | A' | 1408 | |||
5 | A' | 1277 | 1222 | 39 | A' | 1183 | |||
6 | A' | 1202 | 1150 | 33 | A' | 1117 | |||
7 | A' | 960 | 918 | 16 | A' | 902 | |||
8 | A' | 512 | 490 | 8 | A' | 482 | |||
9 | A" | 3163 | 3026 | 6 | A" | 3020 | |||
10 | A" | 1475 | 1411 | -30 | A" | 1441 | |||
11 | A" | 1134 | 1085 | ||||||
12 | A" | 126 | 121 | -49 | A" | 170 |
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.