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 | 3363 | 2956 | -18 | A1 | 2974 | |||
2 | A1 | 1540 | 1354 | -58 | A1 | 1412 | |||
3 | A1 | 1262 | 1109 | -169 | A1 | 1278 | |||
4 | A1 | 837 | 736 | -92 | A1 | 828 | |||
5 | A1 | 541 | 475 | -131 | A1 | 606 | |||
6 | A2 | 139 | 122 | -103 | A2 | 225 | |||
7 | E | 3546 | 3117 | 75 | E | 3042 | |||
8 | E | 1668 | 1466 | 16 | E | 1450 | |||
9 | E | 1376 | 1209 | -21 | E | 1230 | |||
10 | E | 1031 | 906 | -58 | E | 964 | |||
11 | E | 486 | 427 | -113 | E | 540 | |||
12 | E | 328 | 288 | -77 | 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.