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' | 3111 | 3053 | 20 | A' | 3033 | |||
2 | A' | 2985 | 2929 | -25 | A' | 2954 | |||
3 | A' | 1420 | 1394 | -59 | A' | 1453 | |||
4 | A' | 1376 | 1350 | -58 | A' | 1408 | |||
5 | A' | 1228 | 1205 | 22 | A' | 1183 | |||
6 | A' | 1141 | 1120 | 3 | A' | 1117 | |||
7 | A' | 933 | 916 | 14 | A' | 902 | |||
8 | A' | 491 | 482 | 0 | A' | 482 | |||
9 | A" | 3085 | 3028 | 8 | A" | 3020 | |||
10 | A" | 1406 | 1379 | -62 | A" | 1441 | |||
11 | A" | 1075 | 1054 | ||||||
12 | A" | 128 | 126 | -44 | 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.