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 | A1g | 1782 | 1708 | -86 | A1g | 1794 | |||
2 | A1g | 689 | 660 | -63 | A1g | 723 | |||
3 | A2g | 833 | 798 | ||||||
4 | A2u | 265 | 254 | -5 | A2u | 259 | |||
5 | B1g | 1642 | 1573 | 450 | B1g | 1123 | |||
6 | B1g | 618 | 592 | 298 | B1g | 294 | |||
7 | B2g | 1049 | 1006 | ||||||
8 | B2g | 249 | 238 | ||||||
9 | B2u | 764 | 732 | -861 | B2g | 1593 | |||
10 | B2u | 103 | 99 | -548 | B2g | 647 | |||
11 | Eg | 672 | 644 | -18 | Eg | 662 | |||
12 | Eu | 1577 | 1511 | -19 | Eu | 1530 | |||
13 | Eu | 1069 | 1025 | -65 | Eu | 1090 | |||
14 | Eu | 306 | 293 | -57 | Eu | 350 |
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.