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' | 3214 | 3092 | 47 | A' | 3045 | |||
2 | A' | 3136 | 3017 | 48 | A' | 2969 | |||
3 | A' | 3082 | 2965 | 22 | A' | 2943 | |||
4 | A' | 1712 | 1647 | -107 | A' | 1754 | |||
5 | A' | 1534 | 1475 | 21 | A' | 1454 | |||
6 | A' | 1485 | 1428 | -17 | A' | 1445 | |||
7 | A' | 1401 | 1348 | -23 | A' | 1371 | |||
8 | A' | 1209 | 1163 | -44 | A' | 1207 | |||
9 | A' | 1162 | 1117 | -49 | A' | 1166 | |||
10 | A' | 880 | 847 | -78 | A' | 925 | |||
11 | A' | 750 | 721 | -46 | A' | 767 | |||
12 | A' | 280 | 269 | -49 | A' | 318 | |||
13 | A" | 3168 | 3048 | 36 | A" | 3012 | |||
14 | A" | 1524 | 1466 | 23 | A" | 1443 | |||
15 | A" | 1166 | 1121 | -47 | A" | 1168 | |||
16 | A" | 1021 | 982 | -50 | A" | 1032 | |||
17 | A" | 340 | 327 | -5 | A" | 332 | |||
18 | A" | 89 | 86 | -44 | 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.