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' | 4288 | 3502 | -62 | A' | 3564 | |||
2 | A' | 4064 | 3319 | -121 | A' | 3439 | |||
3 | A' | 3553 | 2901 | 47 | A' | 2854 | |||
4 | A' | 2114 | 1726 | -28 | A' | 1754 | |||
5 | A' | 1874 | 1530 | -47 | A' | 1577 | |||
6 | A' | 1610 | 1315 | -75 | A' | 1390 | |||
7 | A' | 1374 | 1122 | -136 | A' | 1258 | |||
8 | A' | 1171 | 956 | -90 | A' | 1046 | |||
9 | A' | 590 | 482 | -99 | A' | 581 | |||
10 | A" | 1103 | 900 | -121 | A" | 1021 | |||
11 | A" | 535 | 437 | -166 | A" | 603 | |||
12 | A" | 542i | 442i | -731 | A" | 289 |
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.