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 | 3145 | 3009 | 37 | Ag | 2972 | |||
2 | Ag | 1496 | 1431 | -9 | Ag | 1440 | |||
3 | Ag | 1309 | 1252 | -3 | Ag | 1255 | |||
4 | Ag | 1093 | 1045 | -8 | Ag | 1053 | |||
5 | Ag | 688 | 658 | -2 | Ag | 660 | |||
6 | Ag | 194 | 185 | -5 | Ag | 190 | |||
7 | Au | 3233 | 3093 | 56 | Au | 3037 | |||
8 | Au | 1125 | 1077 | -10 | Au | 1087 | |||
9 | Au | 767 | 733 | -20 | Au | 753 | |||
10 | Au | 130 | 124 | 6 | Au | 118 | |||
11 | Bg | 3211 | 3072 | 59 | Bg | 3013 | |||
12 | Bg | 1298 | 1241 | -14 | Bg | 1255 | |||
13 | Bg | 964 | 922 | -11 | Bg | 933 | |||
14 | Bu | 3153 | 3016 | 42 | Bu | 2974 | |||
15 | Bu | 1490 | 1425 | -16 | Bu | 1441 | |||
16 | Bu | 1227 | 1174 | -12 | Bu | 1186 | |||
17 | Bu | 618 | 591 | 2 | Bu | 589 | |||
18 | Bu | 171 | 163 | -30 | 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.