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' | 3778 | 3632 | 292 | A' | 3340 | |||
2 | A' | 3767 | 3622 | 393 | A' | 3229 | |||
3 | A' | 3621 | 3481 | 881 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1850 | 1779 | 38 | A' | 1741 | |||
5 | A' | 1834 | 1763 | 76 | A' | 1687 | |||
6 | A' | 1591 | 1529 | -66 | A' | 1595 | |||
7 | A' | 1435 | 1380 | -90 | A' | 1470 | |||
8 | A' | 1325 | 1273 | -87 | A' | 1360 | |||
9 | A' | 1194 | 1148 | -93 | A' | 1241 | |||
10 | A' | 1094 | 1052 | -32 | A' | 1084 | |||
11 | A' | 782 | 751 | -80 | A' | 831 | |||
12 | A' | 609 | 585 | -102 | A' | 687 | |||
13 | A' | 527 | 507 | -49 | A' | 556 | |||
14 | A' | 412 | 396 | -59 | A' | 455 | |||
15 | A' | 266 | 256 | -72 | A' | 328 | |||
16 | A" | 846 | 814 | -170 | A" | 984 | |||
17 | A" | 688 | 662 | -153 | A" | 815 | |||
18 | A" | 644 | 619 | -126 | A" | 745 | |||
19 | A" | 442 | 425 | -56 | A" | 481 | |||
20 | A" | 322 | 310 | -5 | 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.