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' | 3181 | 3051 | 24 | A' | 3027 | |||
2 | A' | 3076 | 2950 | 2 | A' | 2948 | |||
3 | A' | 1919 | 1841 | 23 | A' | 1818 | |||
4 | A' | 1462 | 1402 | -13 | A' | 1415 | |||
5 | A' | 1389 | 1332 | -36 | A' | 1368 | |||
6 | A' | 1123 | 1077 | -31 | A' | 1108 | |||
7 | A' | 971 | 931 | -25 | A' | 956 | |||
8 | A' | 615 | 590 | -14 | A' | 604 | |||
9 | A' | 447 | 429 | -16 | A' | 445 | |||
10 | A' | 344 | 330 | -18 | A' | 348 | |||
11 | A" | 3153 | 3024 | 34 | A" | 2990 | |||
12 | A" | 1465 | 1405 | -26 | A" | 1431 | |||
13 | A" | 1046 | 1003 | -29 | A" | 1032 | |||
14 | A" | 526 | 504 | -14 | A" | 518 | |||
15 | A" | 137 | 132 | -34 | A" | 166 |
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.