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 | 2917 | 2730 | -221 | A1 | 2951 | |||
2 | A1 | 1685 | 1578 | 192 | A1 | 1386 | |||
3 | A1 | 1213 | 1135 | 60 | A1 | 1075 | |||
4 | A1 | 585 | 548 | 22 | A1 | 526 | |||
5 | A1 | 277 | 260 | -84 | A1 | 344 | |||
6 | A2 | 290 | 271 | 57 | A2 | 214 | |||
7 | E | 3028 | 2835 | -179 | E | 3014 | |||
8 | E | 1680 | 1573 | 116 | E | 1457 | |||
9 | E | 1240 | 1161 | 73 | E | 1088 | |||
10 | E | 1000 | 936 | 212 | E | 724 | |||
11 | E | 304 | 284 | -67 | E | 351 | |||
12 | E | 201 | 188 | -51 | E | 239 |
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.