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 | A1' | 2943 | 2937 | 21 | A1' | 2916 | |||
2 | A1' | 2276 | 2272 | 32 | A1' | 2240 | |||
3 | A1' | 1357 | 1355 | -25 | A1' | 1380 | |||
4 | A1' | 705 | 704 | -21 | A1' | 725 | |||
5 | A1" | 17 | 17 | ||||||
6 | A2" | 2943 | 2938 | -0 | A2" | 2938 | |||
7 | A2" | 1354 | 1351 | -31 | A2" | 1382 | |||
8 | A2" | 1141 | 1139 | -13 | A2" | 1152 | |||
9 | E' | 3000 | 2994 | 21 | E' | 2973 | |||
10 | E' | 1414 | 1411 | -45 | E' | 1456 | |||
11 | E' | 1020 | 1018 | -36 | E' | 1054 | |||
12 | E' | 184 | 183 | -30 | E' | 213 | |||
13 | E" | 3001 | 2995 | 29 | E" | 2966 | |||
14 | E" | 1413 | 1411 | -37 | E" | 1448 | |||
15 | E" | 981 | 980 | -49 | E" | 1029 | |||
16 | E" | 221 | 220 | -151 | E" | 371 |
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.