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 | 3055 | 3031 | 59 | Ag | 2972 | |||
2 | Ag | 1479 | 1467 | 27 | Ag | 1440 | |||
3 | Ag | 1244 | 1234 | -21 | Ag | 1255 | |||
4 | Ag | 1035 | 1027 | -26 | Ag | 1053 | |||
5 | Ag | 611 | 606 | -54 | Ag | 660 | |||
6 | Ag | 178 | 176 | -14 | Ag | 190 | |||
7 | Au | 3138 | 3113 | 76 | Au | 3037 | |||
8 | Au | 1062 | 1053 | -34 | Au | 1087 | |||
9 | Au | 745 | 739 | -14 | Au | 753 | |||
10 | Au | 98 | 98 | -20 | Au | 118 | |||
11 | Bg | 3116 | 3091 | 78 | Bg | 3013 | |||
12 | Bg | 1262 | 1252 | -3 | Bg | 1255 | |||
13 | Bg | 904 | 897 | -36 | Bg | 933 | |||
14 | Bu | 3063 | 3038 | 64 | Bu | 2974 | |||
15 | Bu | 1472 | 1461 | 20 | Bu | 1441 | |||
16 | Bu | 1175 | 1166 | -20 | Bu | 1186 | |||
17 | Bu | 545 | 541 | -48 | Bu | 589 | |||
18 | Bu | 173 | 172 | -21 | Bu | 193 |
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.