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' | 3173 | 3049 | 22 | A' | 3027 | |||
2 | A' | 3069 | 2948 | 0 | A' | 2948 | |||
3 | A' | 1918 | 1843 | 25 | A' | 1818 | |||
4 | A' | 1475 | 1417 | 2 | A' | 1415 | |||
5 | A' | 1399 | 1344 | -24 | A' | 1368 | |||
6 | A' | 1117 | 1074 | -34 | A' | 1108 | |||
7 | A' | 963 | 925 | -31 | A' | 956 | |||
8 | A' | 599 | 576 | -28 | A' | 604 | |||
9 | A' | 429 | 412 | -33 | A' | 445 | |||
10 | A' | 342 | 329 | -19 | A' | 348 | |||
11 | A" | 3145 | 3022 | 32 | A" | 2990 | |||
12 | A" | 1479 | 1421 | -10 | A" | 1431 | |||
13 | A" | 1049 | 1007 | -25 | A" | 1032 | |||
14 | A" | 514 | 494 | -24 | A" | 518 | |||
15 | A" | 136 | 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.