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' | 3002 | 2946 | -56 | A' | 3002 | |||
2 | A' | 1434 | 1407 | 15 | A' | 1392 | |||
3 | A' | 1328 | 1303 | -7 | A' | 1310 | |||
4 | A' | 1219 | 1196 | -3 | A' | 1199 | |||
5 | A' | 1166 | 1145 | 3 | A' | 1142 | |||
6 | A' | 880 | 863 | -5 | A' | 868 | |||
7 | A' | 718 | 705 | -22 | A' | 727 | |||
8 | A' | 566 | 555 | -23 | A' | 578 | |||
9 | A' | 507 | 497 | -26 | A' | 523 | |||
10 | A' | 351 | 344 | -20 | A' | 364 | |||
11 | A' | 226 | 222 | -28 | A' | 250 | |||
12 | A" | 1362 | 1337 | -21 | A" | 1358 | |||
13 | A" | 1269 | 1246 | 21 | A" | 1225 | |||
14 | A" | 1185 | 1162 | 16 | A" | 1146 | |||
15 | A" | 575 | 564 | -28 | A" | 592 | |||
16 | A" | 402 | 395 | -25 | A" | 420 | |||
17 | A" | 189 | 186 | -22 | A" | 208 | |||
18 | A" | 48 | 48 | -27 | A" | 75 |
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.