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 | 3558 | 3558 | ||||||
2 | A1 | 3354 | 3354 | ||||||
3 | A1 | 1604 | 1604 | ||||||
4 | A1 | 1506 | 1506 | 191 | A1 | 1315 | |||
5 | A1 | 1153 | 1153 | 109 | A1 | 1044 | |||
6 | A1 | 805 | 805 | 127 | A1 | 678 | |||
7 | A1 | 300 | 300 | 16 | A1 | 284 | |||
8 | A2 | 3510 | 3510 | ||||||
9 | A2 | 1600 | 1600 | ||||||
10 | A2 | 1012 | 1012 | ||||||
11 | A2 | 35i | 35i | ||||||
12 | B1 | 3511 | 3511 | ||||||
13 | B1 | 1610 | 1610 | ||||||
14 | B1 | 986 | 986 | ||||||
15 | B1 | 107 | 107 | -65 | B1 | 172 | |||
16 | B2 | 3555 | 3555 | ||||||
17 | B2 | 3346 | 3346 | ||||||
18 | B2 | 1587 | 1587 | ||||||
19 | B2 | 1481 | 1481 | ||||||
20 | B2 | 1048 | 1048 | ||||||
21 | B2 | 838 | 838 |
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.