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' | 3591 | 3591 | 346 | A' | 3245 | |||
2 | A' | 3274 | 3274 | 254 | A' | 3020 | |||
3 | A' | 3128 | 3128 | 188 | A' | 2940 | |||
4 | A' | 1610 | 1610 | 34 | A' | 1576 | |||
5 | A' | 1480 | 1480 | 61 | A' | 1419 | |||
6 | A' | 1415 | 1415 | 82 | A' | 1333 | |||
7 | A' | 1060 | 1060 | -85 | A' | 1145 | |||
8 | A' | 847 | 847 | -142 | A' | 989 | |||
9 | A' | 829 | 829 | -52 | A' | 881 | |||
10 | A' | 647 | 647 | -131 | A' | 778 | |||
11 | A' | 517 | 517 | -172 | A' | 689 | |||
12 | A' | 374 | 374 | -159 | A' | 533 | |||
13 | A' | 343 | 343 | -150 | A' | 493 | |||
14 | A' | 248 | 248 | -70 | A' | 318 | |||
15 | A" | 3756 | 3756 | 436 | A" | 3320 | |||
16 | A" | 3281 | 3281 | 261 | A" | 3020 | |||
17 | A" | 1485 | 1485 | ||||||
18 | A" | 1150 | 1150 | -165 | A" | 1315 | |||
19 | A" | 1041 | 1041 | -125 | A" | 1166 | |||
20 | A" | 928 | 928 | -32 | A" | 960 | |||
21 | A" | 325 | 325 | -104 | A" | 429 | |||
22 | A" | 273 | 273 | ||||||
23 | A" | 186 | 186 | ||||||
24 | A" | 183 | 183 |
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.