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' | 4116 | 3727 | 387 | A' | 3340 | |||
2 | A' | 3988 | 3611 | 382 | A' | 3229 | |||
3 | A' | 3845 | 3482 | 882 | A' | 2600 | hydrogen bonded | ||
4 | A' | 2031 | 1839 | 98 | A' | 1741 | |||
5 | A' | 1995 | 1806 | 119 | A' | 1687 | |||
6 | A' | 1759 | 1593 | -2 | A' | 1595 | |||
7 | A' | 1571 | 1423 | -47 | A' | 1470 | |||
8 | A' | 1429 | 1294 | -66 | A' | 1360 | |||
9 | A' | 1315 | 1191 | -50 | A' | 1241 | |||
10 | A' | 1198 | 1085 | 1 | A' | 1084 | |||
11 | A' | 855 | 774 | -57 | A' | 831 | |||
12 | A' | 670 | 606 | -81 | A' | 687 | |||
13 | A' | 576 | 522 | -34 | A' | 556 | |||
14 | A' | 450 | 407 | -48 | A' | 455 | |||
15 | A' | 294 | 266 | -62 | A' | 328 | |||
16 | A" | 950 | 860 | -124 | A" | 984 | |||
17 | A" | 712 | 645 | -170 | A" | 815 | |||
18 | A" | 650 | 589 | -156 | A" | 745 | |||
19 | A" | 484 | 438 | -43 | A" | 481 | |||
20 | A" | 316 | 286 | -29 | A" | 315 | |||
21 | A" | 59 | 53 | -109 | 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.