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' | 3181 | 3075 | -62 | A' | 3137 | |||
2 | A' | 3064 | 2962 | 754 | A' | 2208 | |||
3 | A' | 2304 | 2227 | 606 | A' | 1621 | |||
4 | A' | 1700 | 1643 | 187 | A' | 1456 | |||
5 | A' | 1504 | 1453 | ||||||
6 | A' | 1227 | 1186 | -29 | A' | 1215 | |||
7 | A' | 955 | 924 | ||||||
8 | A' | 634 | 613 | ||||||
9 | A' | 255 | 246 | ||||||
10 | A" | 1098 | 1062 | -28 | A" | 1090 | |||
11 | A" | 780 | 754 | ||||||
12 | A" | 375 | 363 |
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.