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' | 3667 | 3617 | 277 | A' | 3340 | |||
2 | A' | 3632 | 3583 | 354 | A' | 3229 | |||
3 | A' | 3515 | 3466 | 866 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1784 | 1759 | 18 | A' | 1741 | |||
5 | A' | 1761 | 1737 | 50 | A' | 1687 | |||
6 | A' | 1541 | 1520 | -75 | A' | 1595 | |||
7 | A' | 1381 | 1362 | -108 | A' | 1470 | |||
8 | A' | 1283 | 1266 | -94 | A' | 1360 | |||
9 | A' | 1151 | 1135 | -106 | A' | 1241 | |||
10 | A' | 1060 | 1046 | -38 | A' | 1084 | |||
11 | A' | 752 | 741 | -90 | A' | 831 | |||
12 | A' | 586 | 578 | -109 | A' | 687 | |||
13 | A' | 508 | 501 | -55 | A' | 556 | |||
14 | A' | 400 | 394 | -61 | A' | 455 | |||
15 | A' | 259 | 256 | -72 | A' | 328 | |||
16 | A" | 785 | 774 | -210 | A" | 984 | |||
17 | A" | 680 | 670 | -145 | A" | 815 | |||
18 | A" | 635 | 626 | -119 | A" | 745 | |||
19 | A" | 415 | 409 | -72 | A" | 481 | |||
20 | A" | 306 | 302 | -13 | A" | 315 | |||
21 | A" | 72 | 71 | -91 | 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.