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' | 3392 | 3046 | 1 | A' | 3045 | |||
2 | A' | 3289 | 2954 | -20 | A' | 2974 | |||
3 | A' | 1673 | 1502 | 105 | A' | 1397 | |||
4 | A' | 1607 | 1443 | 9 | A' | 1434 | |||
5 | A' | 1554 | 1396 | 16 | A' | 1380 | |||
6 | A' | 1259 | 1130 | -1 | A' | 1131 | |||
7 | A' | 1031 | 926 | 8 | A' | 918 | |||
8 | A' | 723 | 650 | -7 | A' | 657 | |||
9 | A' | 673 | 604 | 1 | A' | 603 | |||
10 | A" | 3423 | 3074 | -6 | A" | 3080 | |||
11 | A" | 1847 | 1658 | 75 | A" | 1583 | |||
12 | A" | 1596 | 1433 | 23 | A" | 1410 | |||
13 | A" | 1223 | 1099 | 3 | A" | 1096 | |||
14 | A" | 514 | 462 | -13 | A" | 475 | |||
15 | A" | 17i | 15i | A" | internal rotation, almost free rotor |
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.