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' | 3196 | 3054 | 9 | A' | 3045 | |||
2 | A' | 3127 | 2989 | 20 | A' | 2969 | |||
3 | A' | 3078 | 2942 | -1 | A' | 2943 | |||
4 | A' | 1846 | 1764 | 10 | A' | 1754 | |||
5 | A' | 1504 | 1438 | -16 | A' | 1454 | |||
6 | A' | 1479 | 1414 | -31 | A' | 1445 | |||
7 | A' | 1416 | 1354 | -17 | A' | 1371 | |||
8 | A' | 1270 | 1214 | 7 | A' | 1207 | |||
9 | A' | 1208 | 1154 | -12 | A' | 1166 | |||
10 | A' | 983 | 940 | 15 | A' | 925 | |||
11 | A' | 792 | 757 | -10 | A' | 767 | |||
12 | A' | 323 | 309 | -9 | A' | 318 | |||
13 | A" | 3151 | 3011 | -1 | A" | 3012 | |||
14 | A" | 1503 | 1437 | -6 | A" | 1443 | |||
15 | A" | 1185 | 1132 | -36 | A" | 1168 | |||
16 | A" | 1058 | 1011 | -21 | A" | 1032 | |||
17 | A" | 336 | 321 | -11 | A" | 332 | |||
18 | A" | 205 | 196 | 66 | 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.