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 | 3315 | 2959 | -15 | A1 | 2974 | |||
2 | A1 | 1525 | 1361 | -51 | A1 | 1412 | |||
3 | A1 | 1220 | 1089 | -189 | A1 | 1278 | |||
4 | A1 | 813 | 726 | -102 | A1 | 828 | |||
5 | A1 | 527 | 470 | -136 | A1 | 606 | |||
6 | A2 | 130 | 116 | -109 | A2 | 225 | |||
7 | E | 3494 | 3118 | 76 | E | 3042 | |||
8 | E | 1657 | 1478 | 28 | E | 1450 | |||
9 | E | 1345 | 1200 | -30 | E | 1230 | |||
10 | E | 1013 | 904 | -60 | E | 964 | |||
11 | E | 475 | 424 | -116 | E | 540 | |||
12 | E | 320 | 285 | -80 | E | 365 |
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.