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 | A1 | 3109 | 2952 | 1 | A1 | 2951 | |||
2 | A1 | 1416 | 1344 | -42 | A1 | 1386 | |||
3 | A1 | 1122 | 1065 | -10 | A1 | 1075 | |||
4 | A1 | 544 | 516 | -10 | A1 | 526 | |||
5 | A1 | 354 | 336 | -8 | A1 | 344 | |||
6 | A2 | 328 | 311 | 97 | A2 | 214 | |||
7 | E | 3201 | 3039 | 25 | E | 3014 | |||
8 | E | 1501 | 1425 | -32 | E | 1457 | |||
9 | E | 1109 | 1053 | -35 | E | 1088 | |||
10 | E | 756 | 717 | -7 | E | 724 | |||
11 | E | 349 | 331 | -20 | E | 351 | |||
12 | E | 247 | 234 | -5 | E | 239 |
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.