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 | 1780 | 1712 | 3 | A1 | 1709 | |||
2 | A1 | 1122 | 1079 | -89 | A1 | 1168 | perturbed | ||
3 | A1 | 519 | 499 | -66 | A1 | 565 | |||
4 | A1 | 312 | 300 | -27 | A1 | 327 | |||
5 | A1 | 163 | 157 | -12 | A1 | 169 | |||
6 | A2 | 552 | 531 | A2 | solid phase 351 | ||||
7 | A2 | 142 | 136 | -14 | A2 | 150 | estimate | ||
8 | B1 | 333 | 320 | B1 | B1 and B2 switched, 533 questionable | ||||
9 | B2 | 1173 | 1128 | -81 | B2 | 1209 | B1 and B2 switched | ||
10 | B2 | 896 | 862 | -96 | B2 | 958 | B1 and B2 switched, perturbed | ||
11 | B2 | 414 | 398 | -33 | B2 | 431 | B1 and B2 switched | ||
12 | B2 | 384 | 370 | -45 | B2 | 415 | 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.