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' | 1840 | 1770 | -26 | A' | 1796 | |||
2 | A' | 1402 | 1348 | -50 | A' | 1398 | |||
3 | A' | 1320 | 1269 | -65 | A' | 1334 | |||
4 | A' | 1197 | 1151 | -61 | A' | 1212 | |||
5 | A' | 1183 | 1138 | 21 | A' | 1117 | |||
6 | A' | 1020 | 981 | -55 | A' | 1036 | |||
7 | A' | 750 | 721 | -45 | A' | 766 | |||
8 | A' | 644 | 620 | -34 | A' | 654 | |||
9 | A' | 590 | 568 | -36 | A' | 604 | |||
10 | A' | 500 | 481 | -31 | A' | 512 | |||
11 | A' | 366 | 352 | -25 | A' | 377 | |||
12 | A' | 358 | 344 | -21 | A' | 365 | |||
13 | A' | 254 | 245 | -44 | A' | 289 | |||
14 | A' | 172 | 165 | -6 | A' | 171 | |||
15 | A" | 1138 | 1095 | -83 | A" | 1178 | |||
16 | A" | 655 | 630 | -18 | A" | 648 | |||
17 | A" | 562 | 541 | -18 | A" | 559 | |||
18 | A" | 453 | 436 | -25 | A" | 461 | |||
19 | A" | 244 | 235 | -20 | A" | 255 | |||
20 | A" | 125 | 120 | -6 | A" | 126 | |||
21 | A" | 37 | 35 | -25 | 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.