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' | 3171 | 3024 | -9 | A' | 3033 | |||
2 | A' | 3112 | 2968 | 14 | A' | 2954 | |||
3 | A' | 1683 | 1604 | 151 | A' | 1453 | |||
4 | A' | 1424 | 1358 | -50 | A' | 1408 | |||
5 | A' | 1368 | 1305 | 122 | A' | 1183 | |||
6 | A' | 1217 | 1161 | 44 | A' | 1117 | |||
7 | A' | 1064 | 1015 | 113 | A' | 902 | |||
8 | A' | 588 | 560 | 78 | A' | 482 | |||
9 | A" | 3104 | 2960 | -60 | A" | 3020 | |||
10 | A" | 1355 | 1292 | -149 | A" | 1441 | |||
11 | A" | 1108 | 1057 | ||||||
12 | A" | 15 | 15 | -155 | 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.