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' | 3843 | 3661 | 321 | A' | 3340 | |||
2 | A' | 3784 | 3605 | 376 | A' | 3229 | |||
3 | A' | 3638 | 3466 | 866 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1863 | 1775 | 34 | A' | 1741 | |||
5 | A' | 1847 | 1759 | 72 | A' | 1687 | |||
6 | A' | 1608 | 1532 | -63 | A' | 1595 | |||
7 | A' | 1456 | 1387 | -83 | A' | 1470 | |||
8 | A' | 1339 | 1275 | -85 | A' | 1360 | |||
9 | A' | 1214 | 1156 | -85 | A' | 1241 | |||
10 | A' | 1097 | 1045 | -39 | A' | 1084 | |||
11 | A' | 790 | 753 | -78 | A' | 831 | |||
12 | A' | 617 | 588 | -99 | A' | 687 | |||
13 | A' | 533 | 507 | -49 | A' | 556 | |||
14 | A' | 410 | 390 | -65 | A' | 455 | |||
15 | A' | 260 | 248 | -80 | A' | 328 | |||
16 | A" | 832 | 792 | -192 | A" | 984 | |||
17 | A" | 673 | 641 | -174 | A" | 815 | |||
18 | A" | 627 | 597 | -148 | A" | 745 | |||
19 | A" | 447 | 425 | -56 | A" | 481 | |||
20 | A" | 371 | 354 | 39 | A" | 315 | |||
21 | A" | 63 | 60 | -102 | A" | 162 |
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.