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' | 3746 | 3607 | 267 | A' | 3340 | |||
2 | A' | 3605 | 3472 | 243 | A' | 3229 | |||
3 | A' | 3590 | 3457 | 857 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1697 | 1634 | -107 | A' | 1741 | |||
5 | A' | 1631 | 1571 | -116 | A' | 1687 | |||
6 | A' | 1604 | 1545 | -50 | A' | 1595 | |||
7 | A' | 1393 | 1342 | -128 | A' | 1470 | |||
8 | A' | 1304 | 1256 | -104 | A' | 1360 | |||
9 | A' | 1110 | 1069 | -172 | A' | 1241 | |||
10 | A' | 1077 | 1038 | -46 | A' | 1084 | |||
11 | A' | 738 | 711 | -120 | A' | 831 | |||
12 | A' | 575 | 553 | -134 | A' | 687 | |||
13 | A' | 522 | 503 | -53 | A' | 556 | |||
14 | A' | 403 | 388 | -67 | A' | 455 | |||
15 | A' | 262 | 252 | -76 | A' | 328 | |||
16 | A" | 783 | 754 | -230 | A" | 984 | |||
17 | A" | 648 | 624 | -191 | A" | 815 | |||
18 | A" | 608 | 586 | -159 | A" | 745 | |||
19 | A" | 602 | 579 | 98 | A" | 481 | |||
20 | A" | 407 | 392 | 77 | 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.