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 | 1763 | 1708 | -41 | A1 | 1749 | |||
2 | A1 | 958 | 927 | -105 | A1 | 1032 | |||
3 | A1 | 565 | 547 | -75 | A1 | 622 | |||
4 | A1 | 392 | 380 | -54 | A1 | 434 | |||
5 | A1 | 242 | 234 | -24 | A1 | 258 | |||
6 | A2 | 141 | 137 | -30 | A2 | 167 | |||
7 | B1 | 511 | 495 | -69 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 311 | 301 | -22 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1220 | 1182 | -145 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 914 | 885 | -104 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 423 | 410 | -49 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 171 | 166 | -26 | 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.