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 | 1732 | 1722 | -27 | A1 | 1749 | |||
2 | A1 | 983 | 978 | -54 | A1 | 1032 | |||
3 | A1 | 565 | 562 | -60 | A1 | 622 | |||
4 | A1 | 382 | 380 | -54 | A1 | 434 | |||
5 | A1 | 222 | 220 | -38 | A1 | 258 | |||
6 | A2 | 147 | 146 | -21 | A2 | 167 | |||
7 | B1 | 598 | 594 | 30 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 285 | 284 | -39 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1291 | 1284 | -43 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 849 | 844 | -145 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 428 | 425 | -34 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 169 | 169 | -23 | B2 | 192 | B1 and 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.