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 | 1852 | 1745 | -4 | A1 | 1749 | |||
2 | A1 | 1058 | 997 | -35 | A1 | 1032 | |||
3 | A1 | 631 | 594 | -28 | A1 | 622 | |||
4 | A1 | 442 | 417 | -17 | A1 | 434 | |||
5 | A1 | 268 | 252 | -6 | A1 | 258 | |||
6 | A2 | 156 | 147 | -20 | A2 | 167 | |||
7 | B1 | 571 | 538 | -26 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 319 | 301 | -22 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1367 | 1288 | -39 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 1037 | 977 | -12 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 462 | 436 | -23 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 191 | 180 | -12 | 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.