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' | 3738 | 3613 | 273 | A' | 3340 | |||
2 | A' | 3723 | 3598 | 369 | A' | 3229 | |||
3 | A' | 3587 | 3467 | 867 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1807 | 1747 | 6 | A' | 1741 | |||
5 | A' | 1795 | 1735 | 48 | A' | 1687 | |||
6 | A' | 1598 | 1545 | -50 | A' | 1595 | |||
7 | A' | 1411 | 1364 | -106 | A' | 1470 | |||
8 | A' | 1315 | 1272 | -88 | A' | 1360 | |||
9 | A' | 1181 | 1142 | -99 | A' | 1241 | |||
10 | A' | 1095 | 1059 | -25 | A' | 1084 | |||
11 | A' | 772 | 746 | -85 | A' | 831 | |||
12 | A' | 613 | 593 | -94 | A' | 687 | |||
13 | A' | 525 | 507 | -49 | A' | 556 | |||
14 | A' | 413 | 399 | -56 | A' | 455 | |||
15 | A' | 270 | 261 | -67 | A' | 328 | |||
16 | A" | 837 | 809 | -175 | A" | 984 | |||
17 | A" | 673 | 650 | -165 | A" | 815 | |||
18 | A" | 629 | 608 | -137 | A" | 745 | |||
19 | A" | 437 | 422 | -59 | A" | 481 | |||
20 | A" | 331 | 320 | 5 | A" | 315 | |||
21 | A" | 65 | 63 | -99 | 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.