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 | 1539 | 1533 | -38 | Ag | 1571 | |||
2 | Ag | 420 | 419 | -28 | Ag | 447 | |||
3 | Ag | 235 | 234 | -3 | Ag | 237 | |||
4 | Au | 90 | 90 | -20 | Au | 110 | |||
5 | B1u | 722 | 720 | -57 | B1u | 777 | |||
6 | B1u | 306 | 305 | -5 | B1u | 310 | |||
7 | B2g | 501 | 499 | -13 | B2g | 512 | |||
8 | B2u | 808 | 805 | -103 | B2u | 908 | |||
9 | B2u | 175 | 174 | -2 | B2u | 176 | |||
10 | B3g | 890 | 887 | -113 | B3g | 1000 | |||
11 | B3g | 326 | 325 | -22 | B3g | 347 | |||
12 | B3u | 281 | 279 | -9 | B3u | 288 |
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.