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' | 3617 | 3577 | 20 | A' | 3557 | |||
2 | A' | 1310 | 1296 | -11 | A' | 1307 | |||
3 | A' | 1153 | 1141 | -39 | A' | 1180 | |||
4 | A' | 1028 | 1017 | -21 | A' | 1038 | |||
5 | A' | 705 | 697 | -14 | A' | 711 | |||
6 | A' | 537 | 531 | -38 | A' | 569 | |||
7 | A' | 523 | 518 | -30 | A' | 548 | |||
8 | A' | 385 | 381 | -24 | A' | 405 | |||
9 | A" | 1252 | 1238 | -4 | A" | 1242 | |||
10 | A" | 543 | 537 | -39 | A" | 576 | |||
11 | A" | 396 | 392 | -16 | A" | 408 | |||
12 | A" | 154 | 152 | -39 | 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.