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' | 1890 | 1890 | 94 | A' | 1796 | |||
2 | A' | 1420 | 1420 | 22 | A' | 1398 | |||
3 | A' | 1376 | 1376 | 42 | A' | 1334 | |||
4 | A' | 1286 | 1286 | 74 | A' | 1212 | |||
5 | A' | 1250 | 1250 | 133 | A' | 1117 | |||
6 | A' | 1054 | 1054 | 18 | A' | 1036 | |||
7 | A' | 748 | 748 | -18 | A' | 766 | |||
8 | A' | 644 | 644 | -10 | A' | 654 | |||
9 | A' | 594 | 594 | -10 | A' | 604 | |||
10 | A' | 498 | 498 | -14 | A' | 512 | |||
11 | A' | 365 | 365 | -12 | A' | 377 | |||
12 | A' | 356 | 356 | -9 | A' | 365 | |||
13 | A' | 251 | 251 | -38 | A' | 289 | |||
14 | A' | 193 | 193 | 22 | A' | 171 | |||
15 | A" | 1252 | 1252 | 74 | A" | 1178 | |||
16 | A" | 715 | 715 | 67 | A" | 648 | |||
17 | A" | 577 | 577 | 18 | A" | 559 | |||
18 | A" | 460 | 460 | -1 | A" | 461 | |||
19 | A" | 250 | 250 | -5 | A" | 255 | |||
20 | A" | 133 | 133 | 7 | A" | 126 | |||
21 | A" | 5i | 5i | -65 | 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.