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' | 3121 | 3078 | 51 | A' | 3027 | |||
2 | A' | 3009 | 2967 | 19 | A' | 2948 | |||
3 | A' | 1796 | 1771 | -47 | A' | 1818 | |||
4 | A' | 1461 | 1441 | 26 | A' | 1415 | |||
5 | A' | 1391 | 1372 | 4 | A' | 1368 | |||
6 | A' | 1104 | 1089 | -19 | A' | 1108 | |||
7 | A' | 953 | 940 | -16 | A' | 956 | |||
8 | A' | 559 | 551 | -53 | A' | 604 | |||
9 | A' | 391 | 385 | -60 | A' | 445 | |||
10 | A' | 326 | 321 | -27 | A' | 348 | |||
11 | A" | 3094 | 3051 | 61 | A" | 2990 | |||
12 | A" | 1458 | 1438 | 7 | A" | 1431 | |||
13 | A" | 1041 | 1027 | -5 | A" | 1032 | |||
14 | A" | 490 | 483 | -35 | A" | 518 | |||
15 | A" | 126 | 125 | -41 | 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.