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' | 3808 | 3597 | 257 | A' | 3340 | |||
2 | A' | 3781 | 3571 | 342 | A' | 3229 | |||
3 | A' | 3655 | 3453 | 853 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1839 | 1737 | -4 | A' | 1741 | |||
5 | A' | 1819 | 1718 | 31 | A' | 1687 | |||
6 | A' | 1603 | 1514 | -81 | A' | 1595 | |||
7 | A' | 1456 | 1376 | -94 | A' | 1470 | |||
8 | A' | 1335 | 1261 | -99 | A' | 1360 | |||
9 | A' | 1197 | 1130 | -111 | A' | 1241 | |||
10 | A' | 1098 | 1037 | -47 | A' | 1084 | |||
11 | A' | 792 | 748 | -83 | A' | 831 | |||
12 | A' | 609 | 575 | -112 | A' | 687 | |||
13 | A' | 533 | 504 | -52 | A' | 556 | |||
14 | A' | 419 | 395 | -60 | A' | 455 | |||
15 | A' | 272 | 257 | -71 | A' | 328 | |||
16 | A" | 844 | 797 | -187 | A" | 984 | |||
17 | A" | 695 | 656 | -159 | A" | 815 | |||
18 | A" | 652 | 616 | -129 | A" | 745 | |||
19 | A" | 441 | 417 | -64 | A" | 481 | |||
20 | A" | 293 | 277 | -38 | A" | 315 | |||
21 | A" | 70 | 66 | -96 | 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.