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' | 3145 | 3015 | 13 | A' | 3002 | |||
2 | A' | 1469 | 1408 | 16 | A' | 1392 | |||
3 | A' | 1335 | 1280 | -30 | A' | 1310 | |||
4 | A' | 1222 | 1171 | -28 | A' | 1199 | |||
5 | A' | 1166 | 1118 | -24 | A' | 1142 | |||
6 | A' | 882 | 845 | -23 | A' | 868 | |||
7 | A' | 732 | 701 | -26 | A' | 727 | |||
8 | A' | 583 | 559 | -19 | A' | 578 | |||
9 | A' | 523 | 502 | -21 | A' | 523 | |||
10 | A' | 359 | 344 | -20 | A' | 364 | |||
11 | A' | 235 | 225 | -25 | A' | 250 | |||
12 | A" | 1407 | 1349 | -9 | A" | 1358 | |||
13 | A" | 1250 | 1199 | -26 | A" | 1225 | |||
14 | A" | 1177 | 1129 | -17 | A" | 1146 | |||
15 | A" | 587 | 563 | -29 | A" | 592 | |||
16 | A" | 416 | 399 | -21 | A" | 420 | |||
17 | A" | 198 | 190 | -18 | A" | 208 | |||
18 | A" | 59 | 57 | -18 | 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.