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 | 3187 | 3049 | ||||||
2 | A1 | 3043 | 2911 | ||||||
3 | A1 | 1500 | 1435 | ||||||
4 | A1 | 1423 | 1361 | 46 | A1 | 1315 | |||
5 | A1 | 1112 | 1063 | 19 | A1 | 1044 | |||
6 | A1 | 699 | 668 | -10 | A1 | 678 | |||
7 | A1 | 285 | 273 | -11 | A1 | 284 | |||
8 | A2 | 3107 | 2972 | ||||||
9 | A2 | 1461 | 1398 | ||||||
10 | A2 | 936 | 895 | ||||||
11 | A2 | 53 | 50 | ||||||
12 | B1 | 3109 | 2974 | ||||||
13 | B1 | 1492 | 1427 | ||||||
14 | B1 | 901 | 862 | ||||||
15 | B1 | 126 | 121 | -51 | B1 | 172 | |||
16 | B2 | 3186 | 3048 | ||||||
17 | B2 | 3032 | 2900 | ||||||
18 | B2 | 1466 | 1402 | ||||||
19 | B2 | 1403 | 1342 | ||||||
20 | B2 | 971 | 929 | ||||||
21 | B2 | 733 | 701 |
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.