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' | 3125 | 3096 | 51 | A' | 3045 | |||
2 | A' | 3000 | 2973 | 4 | A' | 2969 | |||
3 | A' | 2979 | 2952 | 9 | A' | 2943 | |||
4 | A' | 1684 | 1669 | -85 | A' | 1754 | |||
5 | A' | 1512 | 1498 | 44 | A' | 1454 | |||
6 | A' | 1428 | 1415 | -30 | A' | 1445 | |||
7 | A' | 1345 | 1333 | -38 | A' | 1371 | |||
8 | A' | 1138 | 1127 | -80 | A' | 1207 | |||
9 | A' | 1096 | 1086 | -80 | A' | 1166 | |||
10 | A' | 869 | 861 | -64 | A' | 925 | |||
11 | A' | 729 | 722 | -45 | A' | 767 | |||
12 | A' | 280 | 277 | -41 | A' | 318 | |||
13 | A" | 3072 | 3044 | 32 | A" | 3012 | |||
14 | A" | 1495 | 1482 | 39 | A" | 1443 | |||
15 | A" | 1119 | 1108 | -60 | A" | 1168 | |||
16 | A" | 993 | 984 | -48 | A" | 1032 | |||
17 | A" | 343 | 340 | 8 | A" | 332 | |||
18 | A" | 37 | 37 | -93 | 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.