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' | 3105 | 3080 | 35 | A' | 3045 | |||
2 | A' | 2998 | 2973 | 4 | A' | 2969 | |||
3 | A' | 2967 | 2943 | 0 | A' | 2943 | |||
4 | A' | 1749 | 1735 | -19 | A' | 1754 | |||
5 | A' | 1484 | 1472 | 18 | A' | 1454 | |||
6 | A' | 1440 | 1428 | -17 | A' | 1445 | |||
7 | A' | 1370 | 1359 | -12 | A' | 1371 | |||
8 | A' | 1182 | 1172 | -35 | A' | 1207 | |||
9 | A' | 1133 | 1124 | -42 | A' | 1166 | |||
10 | A' | 888 | 880 | -45 | A' | 925 | |||
11 | A' | 747 | 741 | -26 | A' | 767 | |||
12 | A' | 288 | 286 | -32 | A' | 318 | |||
13 | A" | 3068 | 3043 | 31 | A" | 3012 | |||
14 | A" | 1472 | 1461 | 18 | A" | 1443 | |||
15 | A" | 1143 | 1134 | -34 | A" | 1168 | |||
16 | A" | 982 | 974 | -58 | A" | 1032 | |||
17 | A" | 344 | 341 | 9 | A" | 332 | |||
18 | A" | 107 | 106 | -24 | A" | 130 |
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.