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' | 3221 | 3061 | 34 | A' | 3027 | |||
2 | A' | 3113 | 2957 | 2 | A' | 2955 | |||
3 | A' | 2341 | 2224 | -106 | A' | 2330 | |||
4 | A' | 1552 | 1474 | 27 | A' | 1447 | |||
5 | A' | 1411 | 1340 | 52 | A' | 1288 | |||
6 | A' | 1064 | 1011 | 31 | A' | 980 | |||
7 | A' | 765 | 727 | 15 | A' | 712 | |||
8 | A' | 567 | 539 | -51 | A' | 590 | |||
9 | A" | 3231 | 3070 | 38 | A" | 3032 | |||
10 | A" | 1545 | 1468 | 35 | A" | 1433 | |||
11 | A" | 941 | 894 | -27 | A" | 921 | |||
12 | A" | 227 | 215 | 70 | A" | 145 |
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.