Geometry Comparison
CH3SCH2CH3 (Ethane, (methylthio)-)
distance is atom 8 (S) to atom 9 (C)
Experimental bond length is 1.804 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
1.802 |
| PM6 |
1.805 |
| composite |
G2 |
1.809 |
| G3 |
1.809 |
| CBS-Q |
1.811 |
Calculated bond length in Å
Methods with standard basis sets
|
|
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
TZVP |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| hartree fock |
HF |
1.796 |
1.885 |
1.814 |
1.869 |
1.809 |
1.809 |
1.809 |
1.809 |
1.810 |
1.805 |
1.801 |
1.816 |
1.813 |
1.807 |
1.815 |
1.806 |
| density functional |
LSDA |
1.805 |
1.867 |
1.802 |
1.857 |
1.798 |
1.797 |
1.798 |
1.794 |
1.795 |
1.789 |
|
|
1.798 |
1.788 |
1.800 |
|
| SVWN |
|
1.867 |
|
|
1.797 |
|
1.798 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.843 |
1.925 |
1.854 |
1.912 |
1.848 |
1.847 |
1.848 |
1.846 |
1.847 |
1.840 |
|
|
1.848 |
1.840 |
1.851 |
|
| B1B95 |
|
|
|
|
|
|
1.808 |
|
|
|
|
|
|
|
|
|
| B3LYP |
1.825 |
1.902 |
1.832 |
1.889 |
1.827 |
1.827 |
1.827 |
1.825 |
|
1.820 |
1.813 |
1.831 |
1.827 |
1.820 |
1.828 |
1.820 |
| B3PW91 |
|
1.888 |
1.821 |
1.876 |
1.815 |
1.815 |
1.815 |
1.813 |
|
1.808 |
|
|
1.815 |
1.808 |
1.818 |
|
| mPW1PW91 |
|
1.883 |
|
1.870 |
1.810 |
1.810 |
1.810 |
1.808 |
1.809 |
1.804 |
|
|
1.811 |
1.804 |
1.813 |
|
| M06-2X |
|
|
|
|
1.813 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.900 |
|
|
1.825 |
1.825 |
1.826 |
1.823 |
1.825 |
1.818 |
1.813 |
|
1.825 |
1.818 |
|
1.819 |
| PBEPBEultrafine |
|
|
|
|
1.825 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.812 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.905 |
1.825 |
1.895 |
1.807 |
1.806 |
1.807 |
1.806 |
1.804 |
|
|
1.817 |
1.816 |
1.804 |
1.823 |
|
| MP2FU |
|
1.905 |
|
|
1.805 |
1.804 |
1.805 |
1.805 |
|
|
|
|
1.814 |
|
|
|
| MP3 |
|
|
|
|
1.812 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.818 |
|
1.817 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.805 |
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.805 |
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
|
|
|
1.815 |
|
|
1.813 |
1.811 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.812 |
|
|
|
|
|
|
|
|
|
|
|
Calculated bond length in Å
Methods with effective core potentials (select basis sets)
|
|
CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
| hartree fock |
HF |
1.873 |
1.822 |
1.870 |
1.820 |
1.865 |
1.864 |
| density functional |
B1B95 |
1.882 |
1.826 |
|
|
|
|
| B3LYP |
1.901 |
1.843 |
1.897 |
1.840 |
1.888 |
1.882 |
| Moller Plesset perturbation |
MP2FC |
1.907 |
1.828 |
1.903 |
1.824 |
1.897 |
1.896 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
