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 | A' | 3693 | 3564 | 7 | A' | 3557 | |||
2 | A' | 1320 | 1273 | -34 | A' | 1307 | |||
3 | A' | 1191 | 1149 | -31 | A' | 1180 | |||
4 | A' | 1023 | 987 | -51 | A' | 1038 | |||
5 | A' | 698 | 673 | -38 | A' | 711 | |||
6 | A' | 539 | 521 | -48 | A' | 569 | |||
7 | A' | 519 | 501 | -47 | A' | 548 | |||
8 | A' | 383 | 369 | -36 | A' | 405 | |||
9 | A" | 1250 | 1207 | -35 | A" | 1242 | |||
10 | A" | 546 | 527 | -49 | A" | 576 | |||
11 | A" | 390 | 376 | -32 | A" | 408 | |||
12 | A" | 144 | 139 | -52 | A" | 191 |
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.