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' | 3287 | 3131 | ||||||
2 | A' | 3189 | 3037 | ||||||
3 | A' | 3168 | 3018 | ||||||
4 | A' | 1727 | 1645 | ||||||
5 | A' | 1681 | 1602 | ||||||
6 | A' | 1399 | 1332 | ||||||
7 | A' | 1274 | 1214 | ||||||
8 | A' | 1155 | 1100 | ||||||
9 | A' | 901 | 858 | ||||||
10 | A' | 620 | 591 | ||||||
11 | A' | 346 | 330 | -160 | A' | 490 | +-50 | ||
12 | A" | 1011 | 963 | ||||||
13 | A" | 1010 | 962 | ||||||
14 | A" | 687 | 655 | ||||||
15 | A" | 175 | 167 | 17 | A" | 150 | +-20 |
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.