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 | 3193 | 3065 | ||||||
2 | A1 | 3041 | 2920 | ||||||
3 | A1 | 1441 | 1384 | ||||||
4 | A1 | 1357 | 1302 | -13 | A1 | 1315 | |||
5 | A1 | 1071 | 1028 | -16 | A1 | 1044 | |||
6 | A1 | 689 | 661 | -17 | A1 | 678 | |||
7 | A1 | 281 | 270 | -14 | A1 | 284 | |||
8 | A2 | 3125 | 3000 | ||||||
9 | A2 | 1405 | 1349 | ||||||
10 | A2 | 886 | 850 | ||||||
11 | A2 | 25 | 24 | ||||||
12 | B1 | 3126 | 3002 | ||||||
13 | B1 | 1433 | 1376 | ||||||
14 | B1 | 844 | 811 | ||||||
15 | B1 | 121 | 116 | -56 | B1 | 172 | |||
16 | B2 | 3191 | 3064 | ||||||
17 | B2 | 3033 | 2912 | ||||||
18 | B2 | 1409 | 1353 | ||||||
19 | B2 | 1335 | 1282 | ||||||
20 | B2 | 931 | 894 | ||||||
21 | B2 | 730 | 700 |
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.