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 | 1977 | 1784 | 75 | A1 | 1709 | |||
2 | A1 | 1312 | 1184 | 16 | A1 | 1168 | perturbed | ||
3 | A1 | 614 | 554 | -11 | A1 | 565 | |||
4 | A1 | 363 | 327 | 0 | A1 | 327 | |||
5 | A1 | 184 | 166 | -3 | A1 | 169 | |||
6 | A2 | 649 | 586 | A2 | solid phase 351 | ||||
7 | A2 | 168 | 152 | 2 | A2 | 150 | estimate | ||
8 | B1 | 393 | 355 | B1 | B1 and B2 switched, 533 questionable | ||||
9 | B2 | 1363 | 1231 | 22 | B2 | 1209 | B1 and B2 switched | ||
10 | B2 | 1057 | 954 | -4 | B2 | 958 | B1 and B2 switched, perturbed | ||
11 | B2 | 474 | 427 | -4 | B2 | 431 | B1 and B2 switched | ||
12 | B2 | 450 | 407 | -8 | 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.