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 | 1765 | 1704 | -5 | A1 | 1709 | |||
2 | A1 | 1184 | 1143 | -25 | A1 | 1168 | perturbed | ||
3 | A1 | 564 | 544 | -21 | A1 | 565 | |||
4 | A1 | 329 | 318 | -9 | A1 | 327 | |||
5 | A1 | 167 | 161 | -8 | A1 | 169 | |||
6 | A2 | 551 | 532 | A2 | solid phase 351 | ||||
7 | A2 | 147 | 142 | -8 | A2 | 150 | estimate | ||
8 | B1 | 351 | 339 | B1 | B1 and B2 switched, 533 questionable | ||||
9 | B2 | 1229 | 1186 | -23 | B2 | 1209 | B1 and B2 switched | ||
10 | B2 | 953 | 920 | -38 | B2 | 958 | B1 and B2 switched, perturbed | ||
11 | B2 | 430 | 415 | -16 | B2 | 431 | B1 and B2 switched | ||
12 | B2 | 415 | 400 | -15 | 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.