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 | 3184 | 3071 | ||||||
2 | A1 | 3023 | 2916 | ||||||
3 | A1 | 1402 | 1352 | ||||||
4 | A1 | 1302 | 1256 | -59 | A1 | 1315 | |||
5 | A1 | 1042 | 1005 | -39 | A1 | 1044 | |||
6 | A1 | 686 | 662 | -16 | A1 | 678 | |||
7 | A1 | 276 | 266 | -18 | A1 | 284 | |||
8 | A2 | 3111 | 3001 | ||||||
9 | A2 | 1369 | 1321 | ||||||
10 | A2 | 849 | 819 | ||||||
11 | A2 | 47 | 46 | ||||||
12 | B1 | 3112 | 3002 | ||||||
13 | B1 | 1401 | 1352 | ||||||
14 | B1 | 801 | 772 | ||||||
15 | B1 | 127 | 122 | -50 | B1 | 172 | |||
16 | B2 | 3182 | 3070 | ||||||
17 | B2 | 3014 | 2908 | ||||||
18 | B2 | 1370 | 1321 | ||||||
19 | B2 | 1279 | 1233 | ||||||
20 | B2 | 900 | 868 | ||||||
21 | B2 | 724 | 699 |
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.