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' | 1831 | 1794 | -2 | A' | 1796 | |||
2 | A' | 1401 | 1373 | -25 | A' | 1398 | |||
3 | A' | 1331 | 1304 | -30 | A' | 1334 | |||
4 | A' | 1211 | 1187 | -25 | A' | 1212 | |||
5 | A' | 1194 | 1169 | 52 | A' | 1117 | |||
6 | A' | 1013 | 993 | -43 | A' | 1036 | |||
7 | A' | 730 | 715 | -51 | A' | 766 | |||
8 | A' | 616 | 603 | -51 | A' | 654 | |||
9 | A' | 571 | 560 | -44 | A' | 604 | |||
10 | A' | 474 | 464 | -48 | A' | 512 | |||
11 | A' | 354 | 347 | -30 | A' | 377 | |||
12 | A' | 339 | 332 | -33 | A' | 365 | |||
13 | A' | 234 | 230 | -59 | A' | 289 | |||
14 | A' | 173 | 170 | -1 | A' | 171 | |||
15 | A" | 1156 | 1133 | -45 | A" | 1178 | |||
16 | A" | 641 | 628 | -20 | A" | 648 | |||
17 | A" | 522 | 512 | -47 | A" | 559 | |||
18 | A" | 422 | 414 | -47 | A" | 461 | |||
19 | A" | 224 | 220 | -35 | A" | 255 | |||
20 | A" | 116 | 113 | -13 | A" | 126 | |||
21 | A" | 10 | 9 | -51 | 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.