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' | 3874 | 3632 | 292 | A' | 3340 | |||
2 | A' | 3861 | 3620 | 391 | A' | 3229 | |||
3 | A' | 3716 | 3484 | 884 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1909 | 1790 | 49 | A' | 1741 | |||
5 | A' | 1887 | 1770 | 83 | A' | 1687 | |||
6 | A' | 1669 | 1565 | -30 | A' | 1595 | |||
7 | A' | 1495 | 1402 | -68 | A' | 1470 | |||
8 | A' | 1368 | 1283 | -77 | A' | 1360 | |||
9 | A' | 1237 | 1160 | -81 | A' | 1241 | |||
10 | A' | 1134 | 1063 | -21 | A' | 1084 | |||
11 | A' | 809 | 759 | -72 | A' | 831 | |||
12 | A' | 622 | 583 | -104 | A' | 687 | |||
13 | A' | 545 | 511 | -45 | A' | 556 | |||
14 | A' | 428 | 401 | -54 | A' | 455 | |||
15 | A' | 280 | 262 | -66 | A' | 328 | |||
16 | A" | 817 | 766 | -218 | A" | 984 | |||
17 | A" | 678 | 636 | -179 | A" | 815 | |||
18 | A" | 628 | 589 | -156 | A" | 745 | |||
19 | A" | 434 | 407 | -74 | A" | 481 | |||
20 | A" | 258 | 242 | -73 | A" | 315 | |||
21 | A" | 44 | 42 | -120 | 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.