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 | 3351 | 2990 | 33 | Ag | 2957 | |||
2 | Ag | 1613 | 1440 | -5 | Ag | 1445 | |||
3 | Ag | 1419 | 1266 | -38 | Ag | 1304 | |||
4 | Ag | 1106 | 987 | -65 | Ag | 1052 | |||
5 | Ag | 854 | 762 | 8 | Ag | 754 | |||
6 | Ag | 299 | 266 | -34 | Ag | 300 | |||
7 | Au | 3483 | 3108 | 103 | Au | 3005 | |||
8 | Au | 1196 | 1067 | -56 | Au | 1123 | |||
9 | Au | 806 | 720 | -53 | Au | 773 | |||
10 | Au | 100 | 90 | -33 | Au | 123 | |||
11 | Bg | 3469 | 3096 | 91 | Bg | 3005 | |||
12 | Bg | 1360 | 1214 | -50 | Bg | 1264 | |||
13 | Bg | 1041 | 929 | -60 | Bg | 989 | |||
14 | Bu | 3356 | 2995 | 12 | Bu | 2983 | |||
15 | Bu | 1619 | 1445 | -16 | Bu | 1461 | |||
16 | Bu | 1323 | 1181 | -51 | Bu | 1232 | |||
17 | Bu | 829 | 740 | 12 | Bu | 728 | |||
18 | Bu | 206 | 184 | -38 | Bu | 222 |
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.