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' | 1822 | 1800 | 4 | A' | 1796 | |||
2 | A' | 1404 | 1386 | -12 | A' | 1398 | |||
3 | A' | 1351 | 1335 | 1 | A' | 1334 | |||
4 | A' | 1232 | 1217 | 5 | A' | 1212 | |||
5 | A' | 1201 | 1186 | 69 | A' | 1117 | |||
6 | A' | 1044 | 1031 | -5 | A' | 1036 | |||
7 | A' | 769 | 760 | -6 | A' | 766 | |||
8 | A' | 653 | 645 | -9 | A' | 654 | |||
9 | A' | 595 | 587 | -17 | A' | 604 | |||
10 | A' | 505 | 499 | -13 | A' | 512 | |||
11 | A' | 365 | 360 | -17 | A' | 377 | |||
12 | A' | 357 | 352 | -13 | A' | 365 | |||
13 | A' | 239 | 236 | -53 | A' | 289 | |||
14 | A' | 171 | 169 | -2 | A' | 171 | |||
15 | A" | 1160 | 1146 | -32 | A" | 1178 | |||
16 | A" | 653 | 645 | -3 | A" | 648 | |||
17 | A" | 560 | 553 | -6 | A" | 559 | |||
18 | A" | 454 | 449 | -12 | A" | 461 | |||
19 | A" | 235 | 232 | -23 | A" | 255 | |||
20 | A" | 116 | 115 | -11 | A" | 126 | |||
21 | A" | 25 | 24 | -36 | 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.