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 | 3168 | 3168 | 196 | Ag | 2972 | |||
2 | Ag | 1545 | 1545 | 105 | Ag | 1440 | |||
3 | Ag | 1328 | 1328 | 73 | Ag | 1255 | |||
4 | Ag | 1101 | 1101 | 48 | Ag | 1053 | |||
5 | Ag | 645 | 645 | -15 | Ag | 660 | |||
6 | Ag | 185 | 185 | -5 | Ag | 190 | |||
7 | Au | 3265 | 3265 | 228 | Au | 3037 | |||
8 | Au | 1127 | 1127 | 40 | Au | 1087 | |||
9 | Au | 780 | 780 | 27 | Au | 753 | |||
10 | Au | 104 | 104 | -14 | Au | 118 | |||
11 | Bg | 3243 | 3243 | 230 | Bg | 3013 | |||
12 | Bg | 1336 | 1336 | 81 | Bg | 1255 | |||
13 | Bg | 946 | 946 | 13 | Bg | 933 | |||
14 | Bu | 3176 | 3176 | 202 | Bu | 2974 | |||
15 | Bu | 1541 | 1541 | 100 | Bu | 1441 | |||
16 | Bu | 1259 | 1259 | 73 | Bu | 1186 | |||
17 | Bu | 567 | 567 | -22 | Bu | 589 | |||
18 | Bu | 179 | 179 | -14 | 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.