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 | 3046 | 2940 | -11 | A1 | 2951 | |||
2 | A1 | 1471 | 1420 | 34 | A1 | 1386 | |||
3 | A1 | 1096 | 1058 | -17 | A1 | 1075 | |||
4 | A1 | 476 | 459 | -67 | A1 | 526 | |||
5 | A1 | 319 | 308 | -36 | A1 | 344 | |||
6 | A2 | 319 | 308 | 94 | A2 | 214 | |||
7 | E | 3163 | 3053 | 39 | E | 3014 | |||
8 | E | 1515 | 1463 | 6 | E | 1457 | |||
9 | E | 1143 | 1103 | 15 | E | 1088 | |||
10 | E | 677 | 653 | -71 | E | 724 | |||
11 | E | 335 | 323 | -28 | E | 351 | |||
12 | E | 230 | 222 | -17 | 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.