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' | 1828 | 1828 | 32 | A' | 1796 | |||
2 | A' | 1355 | 1355 | -43 | A' | 1398 | |||
3 | A' | 1278 | 1278 | -56 | A' | 1334 | |||
4 | A' | 1158 | 1158 | -54 | A' | 1212 | |||
5 | A' | 1144 | 1144 | 27 | A' | 1117 | |||
6 | A' | 977 | 977 | -59 | A' | 1036 | |||
7 | A' | 704 | 704 | -62 | A' | 766 | |||
8 | A' | 607 | 607 | -47 | A' | 654 | |||
9 | A' | 556 | 556 | -48 | A' | 604 | |||
10 | A' | 463 | 463 | -49 | A' | 512 | |||
11 | A' | 348 | 348 | -29 | A' | 377 | |||
12 | A' | 338 | 338 | -27 | A' | 365 | |||
13 | A' | 248 | 248 | -41 | A' | 289 | |||
14 | A' | 160 | 160 | -11 | A' | 171 | |||
15 | A" | 1112 | 1112 | -66 | A" | 1178 | |||
16 | A" | 642 | 642 | -6 | A" | 648 | |||
17 | A" | 520 | 520 | -39 | A" | 559 | |||
18 | A" | 419 | 419 | -42 | A" | 461 | |||
19 | A" | 232 | 232 | -23 | A" | 255 | |||
20 | A" | 119 | 119 | -7 | A" | 126 | |||
21 | A" | 10 | 10 | -50 | A" | 60 |
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.