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 | 1189 | 1086 | -15 | A1 | 1101 | |||
2 | A1 | 620 | 567 | -100 | A1 | 667 | |||
3 | A1 | 403 | 368 | -90 | A1 | 458 | |||
4 | A1 | 212 | 194 | -68 | A1 | 262 | |||
5 | A2 | 267 | 244 | -78 | A2 | 322 | |||
6 | B1 | 803 | 734 | -168 | B1 | 902 | B1 B2 switched from intensity ref | ||
7 | B1 | 384 | 351 | -86 | B1 | 437 | B1 B2 switched from intensity ref | ||
8 | B2 | 1358 | 1240 | 81 | B2 | 1159 | B1 B2 switched from intensity ref | ||
9 | B2 | 377 | 345 | -101 | 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.