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' | 3144 | 3040 | 13 | A' | 3027 | |||
2 | A' | 3049 | 2948 | 0 | A' | 2948 | |||
3 | A' | 1886 | 1824 | 6 | A' | 1818 | |||
4 | A' | 1468 | 1419 | 4 | A' | 1415 | |||
5 | A' | 1393 | 1347 | -21 | A' | 1368 | |||
6 | A' | 1113 | 1076 | -32 | A' | 1108 | |||
7 | A' | 955 | 923 | -33 | A' | 956 | |||
8 | A' | 599 | 579 | -25 | A' | 604 | |||
9 | A' | 431 | 417 | -28 | A' | 445 | |||
10 | A' | 344 | 332 | -16 | A' | 348 | |||
11 | A" | 3116 | 3013 | 23 | A" | 2990 | |||
12 | A" | 1469 | 1420 | -11 | A" | 1431 | |||
13 | A" | 1046 | 1012 | -20 | A" | 1032 | |||
14 | A" | 521 | 504 | -14 | A" | 518 | |||
15 | A" | 135 | 130 | -36 | 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.