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 | 2950 | 2761 | -187 | A1 | 2948 | |||
2 | A1 | 1644 | 1539 | 31 | A1 | 1508 | |||
3 | A1 | 950 | 889 | -222 | A1 | 1111 | intensity of bands 3, 7 and 9 together 333.8 | ||
4 | A1 | 377 | 353 | -176 | A1 | 529 | |||
5 | A2 | 1235 | 1156 | -106 | A2 | 1262 | |||
6 | B1 | 3024 | 2830 | -184 | B1 | 3014 | |||
7 | B1 | 907 | 849 | -329 | B1 | 1178 | intensity of bands 3, 7 and 9 together 333.8 | ||
8 | B2 | 1510 | 1414 | -21 | B2 | 1435 | |||
9 | B2 | 980 | 917 | -173 | B2 | 1090 | intensity of bands 3, 7 and 9 together 333.8 |
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.