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 | Ag | 1265 | 1255 | -128 | Ag | 1383 | |||
2 | Ag | 749 | 743 | -64 | Ag | 807 | |||
3 | Ag | 247 | 245 | -20 | Ag | 265 | |||
4 | Au | 85 | 84 | 2 | Au | 82 | |||
5 | B1u | 1137 | 1128 | -133 | B1u | 1261 | |||
6 | B1u | 677 | 672 | -84 | B1u | 755 | |||
7 | B2g | 540 | 536 | -121 | B2g | 657 | |||
8 | B2u | 1565 | 1553 | -204 | B2u | 1757 | |||
9 | B2u | 161 | 160 | -105 | B2u | 265 | |||
10 | B3g | 1545 | 1533 | -185 | B3g | 1718 | |||
11 | B3g | 398 | 395 | -85 | B3g | 480 | |||
12 | B3u | 352 | 350 | -75 | B3u | 425 | nu5 and nu8 switched from earlier work, such as 1983nou/che:1113 |
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.