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 | 1090 | 1057 | -212 | A1 | 1269 | |||
2 | A1 | 699 | 678 | -170 | A1 | 848 | |||
3 | A1 | 405 | 393 | -151 | A1 | 544 | |||
4 | A1 | 270 | 262 | -123 | A1 | 385 | |||
5 | A2 | 281 | 273 | -115 | A2 | 388 | |||
6 | B1 | 786 | 762 | -123 | B1 | 885 | B1 & B2 switched | ||
7 | B1 | 369 | 358 | -181 | B1 | 539 | B1 & B2 switched | ||
8 | B2 | 1277 | 1238 | -264 | B2 | 1502 | B1 & B2 switched | ||
9 | B2 | 402 | 390 | -163 | B2 | 553 | B1 & B2 switched |
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.