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 | 3202 | 3069 | ||||||
2 | A1 | 3052 | 2926 | ||||||
3 | A1 | 1457 | 1397 | ||||||
4 | A1 | 1369 | 1312 | -3 | A1 | 1315 | |||
5 | A1 | 1080 | 1035 | -9 | A1 | 1044 | |||
6 | A1 | 699 | 670 | -8 | A1 | 678 | |||
7 | A1 | 281 | 269 | -15 | A1 | 284 | |||
8 | A2 | 3128 | 2999 | ||||||
9 | A2 | 1420 | 1361 | ||||||
10 | A2 | 892 | 855 | ||||||
11 | A2 | 6i | 5i | ||||||
12 | B1 | 3130 | 3000 | ||||||
13 | B1 | 1452 | 1392 | ||||||
14 | B1 | 849 | 814 | ||||||
15 | B1 | 120 | 115 | -57 | B1 | 172 | |||
16 | B2 | 3200 | 3068 | ||||||
17 | B2 | 3043 | 2917 | ||||||
18 | B2 | 1424 | 1365 | ||||||
19 | B2 | 1345 | 1289 | ||||||
20 | B2 | 937 | 899 | ||||||
21 | B2 | 735 | 705 |
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.