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 | Ag | 3245 | 3245 | 402 | Ag | 2843 | |||
2 | Ag | 1785 | 1785 | 40 | Ag | 1745 | |||
3 | Ag | 1449 | 1449 | 111 | Ag | 1338 | |||
4 | Ag | 1049 | 1049 | -16 | Ag | 1065 | |||
5 | Ag | 544 | 544 | -7 | Ag | 551 | |||
6 | Au | 775 | 775 | -26 | Au | 801 | |||
7 | Au | 141 | 141 | 14 | Au | 127 | |||
8 | Bg | 1001 | 1001 | -47 | Bg | 1048 | |||
9 | Bu | 3247 | 3247 | 412 | Bu | 2835 | |||
10 | Bu | 1748 | 1748 | 16 | Bu | 1732 | |||
11 | Bu | 1408 | 1408 | 96 | Bu | 1312 | |||
12 | Bu | 320 | 320 | -19 | Bu | 339 |
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.