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 | 3029 | 3012 | 40 | Ag | 2972 | |||
2 | Ag | 1445 | 1437 | -3 | Ag | 1440 | |||
3 | Ag | 1236 | 1230 | -25 | Ag | 1255 | |||
4 | Ag | 1022 | 1016 | -37 | Ag | 1053 | |||
5 | Ag | 625 | 621 | -39 | Ag | 660 | |||
6 | Ag | 181 | 180 | -10 | Ag | 190 | |||
7 | Au | 3109 | 3092 | 55 | Au | 3037 | |||
8 | Au | 1063 | 1057 | -30 | Au | 1087 | |||
9 | Au | 742 | 738 | -15 | Au | 753 | |||
10 | Au | 99 | 98 | -20 | Au | 118 | |||
11 | Bg | 3085 | 3068 | 55 | Bg | 3013 | |||
12 | Bg | 1249 | 1242 | -13 | Bg | 1255 | |||
13 | Bg | 917 | 912 | -21 | Bg | 933 | |||
14 | Bu | 3038 | 3021 | 47 | Bu | 2974 | |||
15 | Bu | 1445 | 1437 | -4 | Bu | 1441 | |||
16 | Bu | 1171 | 1164 | -22 | Bu | 1186 | |||
17 | Bu | 558 | 555 | -34 | Bu | 589 | |||
18 | Bu | 175 | 174 | -19 | 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.