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 | 1033 | 1026 | -75 | A1 | 1101 | |||
2 | A1 | 584 | 580 | -87 | A1 | 667 | |||
3 | A1 | 384 | 382 | -76 | A1 | 458 | |||
4 | A1 | 240 | 238 | -24 | A1 | 262 | |||
5 | A2 | 279 | 278 | -44 | A2 | 322 | |||
6 | B1 | 717 | 712 | -190 | B1 | 902 | B1 B2 switched from intensity ref | ||
7 | B1 | 365 | 362 | -75 | B1 | 437 | B1 B2 switched from intensity ref | ||
8 | B2 | 1160 | 1153 | -6 | B2 | 1159 | B1 B2 switched from intensity ref | ||
9 | B2 | 382 | 380 | -66 | B2 | 446 | B1 B2 switched from intensity ref |
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.