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 | A1 | 3483 | 3325 | -9 | A1 | 3334 | |||
2 | A1 | 3062 | 2923 | 5 | A1 | 2918 | |||
3 | A1 | 2163 | 2065 | -59 | A1 | 2124 | |||
4 | A1 | 1456 | 1390 | 8 | A1 | 1382 | |||
5 | A1 | 947 | 904 | -27 | A1 | 931 | |||
6 | E | 3141 | 2999 | -9 | E | 3008 | |||
7 | E | 1528 | 1459 | 7 | E | 1452 | |||
8 | E | 1072 | 1023 | -30 | E | 1053 | |||
9 | E | 492 | 470 | -163 | E | 633 | |||
10 | E | 208 | 198 | -130 | E | 328 |
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.