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 | A' | 3354 | 3354 | 109 | A' | 3245 | |||
2 | A' | 3245 | 3245 | 225 | A' | 3020 | |||
3 | A' | 3131 | 3131 | 191 | A' | 2940 | |||
4 | A' | 1635 | 1635 | 59 | A' | 1576 | |||
5 | A' | 1521 | 1521 | 102 | A' | 1419 | |||
6 | A' | 1411 | 1411 | 78 | A' | 1333 | |||
7 | A' | 1042 | 1042 | -103 | A' | 1145 | |||
8 | A' | 939 | 939 | -50 | A' | 989 | |||
9 | A' | 898 | 898 | 17 | A' | 881 | |||
10 | A' | 631 | 631 | -147 | A' | 778 | |||
11 | A' | 556 | 556 | -133 | A' | 689 | |||
12 | A' | 408 | 408 | -125 | A' | 533 | |||
13 | A' | 343 | 343 | -150 | A' | 493 | |||
14 | A' | 248 | 248 | -70 | A' | 318 | |||
15 | A" | 3485 | 3485 | 165 | A" | 3320 | |||
16 | A" | 3250 | 3250 | 230 | A" | 3020 | |||
17 | A" | 1529 | 1529 | ||||||
18 | A" | 1199 | 1199 | -116 | A" | 1315 | |||
19 | A" | 1038 | 1038 | -128 | A" | 1166 | |||
20 | A" | 989 | 989 | 29 | A" | 960 | |||
21 | A" | 299 | 299 | -130 | A" | 429 | |||
22 | A" | 241 | 241 | ||||||
23 | A" | 160 | 160 | ||||||
24 | A" | 147 | 147 |
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.