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' | 4117 | 3741 | 401 | A' | 3340 | |||
2 | A' | 3967 | 3604 | 375 | A' | 3229 | |||
3 | A' | 3829 | 3479 | 879 | A' | 2600 | hydrogen bonded | ||
4 | A' | 2010 | 1826 | 85 | A' | 1741 | |||
5 | A' | 1972 | 1792 | 105 | A' | 1687 | |||
6 | A' | 1761 | 1600 | 5 | A' | 1595 | |||
7 | A' | 1562 | 1420 | -50 | A' | 1470 | |||
8 | A' | 1421 | 1291 | -69 | A' | 1360 | |||
9 | A' | 1310 | 1190 | -51 | A' | 1241 | |||
10 | A' | 1197 | 1088 | 4 | A' | 1084 | |||
11 | A' | 854 | 776 | -55 | A' | 831 | |||
12 | A' | 675 | 613 | -74 | A' | 687 | |||
13 | A' | 577 | 524 | -32 | A' | 556 | |||
14 | A' | 450 | 409 | -46 | A' | 455 | |||
15 | A' | 294 | 267 | -61 | A' | 328 | |||
16 | A" | 944 | 857 | -127 | A" | 984 | |||
17 | A" | 703 | 638 | -177 | A" | 815 | |||
18 | A" | 642 | 583 | -162 | A" | 745 | |||
19 | A" | 483 | 439 | -42 | A" | 481 | |||
20 | A" | 350 | 318 | 3 | A" | 315 | |||
21 | A" | 54 | 49 | -113 | 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.