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 | 1255 | 1234 | -149 | Ag | 1383 | |||
2 | Ag | 797 | 784 | -23 | Ag | 807 | |||
3 | Ag | 323 | 317 | 52 | Ag | 265 | |||
4 | Au | 117 | 115 | 33 | Au | 82 | |||
5 | B1u | 1116 | 1098 | -164 | B1u | 1261 | |||
6 | B1u | 701 | 690 | -66 | B1u | 755 | |||
7 | B2g | 620 | 610 | -47 | B2g | 657 | |||
8 | B2u | 1587 | 1560 | -196 | B2u | 1757 | |||
9 | B2u | 172 | 169 | -96 | B2u | 265 | |||
10 | B3g | 1558 | 1532 | -186 | B3g | 1718 | |||
11 | B3g | 469 | 462 | -18 | B3g | 480 | |||
12 | B3u | 389 | 383 | -42 | 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.