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' | 3751 | 3606 | 266 | A' | 3340 | |||
2 | A' | 3646 | 3505 | 276 | A' | 3229 | |||
3 | A' | 3597 | 3458 | 858 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1720 | 1653 | -88 | A' | 1741 | |||
5 | A' | 1682 | 1617 | -70 | A' | 1687 | |||
6 | A' | 1630 | 1567 | -28 | A' | 1595 | |||
7 | A' | 1404 | 1349 | -121 | A' | 1470 | |||
8 | A' | 1310 | 1259 | -101 | A' | 1360 | |||
9 | A' | 1113 | 1070 | -171 | A' | 1241 | |||
10 | A' | 1097 | 1055 | -29 | A' | 1084 | |||
11 | A' | 755 | 726 | -105 | A' | 831 | |||
12 | A' | 587 | 564 | -123 | A' | 687 | |||
13 | A' | 527 | 507 | -49 | A' | 556 | |||
14 | A' | 408 | 392 | -63 | A' | 455 | |||
15 | A' | 266 | 256 | -72 | A' | 328 | |||
16 | A" | 809 | 778 | -206 | A" | 984 | |||
17 | A" | 670 | 644 | -171 | A" | 815 | |||
18 | A" | 640 | 616 | -129 | A" | 745 | |||
19 | A" | 614 | 591 | 110 | A" | 481 | |||
20 | A" | 418 | 402 | 87 | A" | 315 | |||
21 | A" | 73 | 70 | -92 | 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.