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' | 3234 | 3099 | -38 | A' | 3137 | |||
2 | A' | 3103 | 2974 | 766 | A' | 2208 | |||
3 | A' | 2247 | 2154 | 533 | A' | 1621 | |||
4 | A' | 1685 | 1615 | 159 | A' | 1456 | |||
5 | A' | 1489 | 1427 | ||||||
6 | A' | 1222 | 1171 | -44 | A' | 1215 | |||
7 | A' | 950 | 911 | ||||||
8 | A' | 620 | 594 | ||||||
9 | A' | 249 | 239 | ||||||
10 | A" | 1084 | 1039 | -51 | A" | 1090 | |||
11 | A" | 776 | 744 | ||||||
12 | A" | 367 | 351 |
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.