Geometry Comparison
SSO (Disulfur monoxide)
distance is atom 2 (S) to atom 3 (S)
Experimental bond length is 1.884 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 |
1.862 |
| PM6 |
1.879 |
| composite |
G2 |
1.868 |
| G3 |
1.868 |
| G3B3 |
1.923 |
| CBS-Q |
1.868 |
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 |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pV(T+d)Z |
| hartree fock |
HF |
1.944 |
2.084 |
1.857 |
2.025 |
1.868 |
1.868 |
1.868 |
1.867 |
1.867 |
1.859 |
1.850 |
1.877 |
1.880 |
1.863 |
1.856 |
1.882 |
1.863 |
1.852 |
| density functional |
LSDA |
2.001 |
2.121 |
1.904 |
2.080 |
1.918 |
1.918 |
1.917 |
1.915 |
1.915 |
1.900 |
|
|
1.933 |
1.904 |
|
1.929 |
|
|
| SVWN |
|
2.122 |
|
|
1.918 |
|
1.917 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.037 |
2.184 |
1.943 |
2.132 |
1.960 |
1.960 |
1.958 |
1.960 |
1.960 |
1.941 |
|
|
1.974 |
1.944 |
|
1.969 |
|
|
| B1B95 |
1.986 |
2.100 |
1.888 |
2.061 |
1.897 |
1.900 |
1.900 |
1.899 |
1.899 |
1.888 |
|
|
1.914 |
1.888 |
|
1.909 |
|
|
| B3LYP |
2.004 |
2.129 |
1.909 |
2.087 |
1.924 |
1.924 |
1.923 |
1.923 |
|
1.908 |
1.894 |
1.930 |
1.937 |
1.911 |
|
1.935 |
1.910 |
1.896 |
| B3LYPultrafine |
|
|
|
|
1.924 |
|
1.923 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
2.112 |
1.898 |
2.071 |
1.911 |
1.911 |
1.910 |
1.909 |
|
1.897 |
|
|
1.924 |
1.900 |
|
1.923 |
|
|
| mPW1PW91 |
|
2.100 |
|
2.061 |
1.903 |
1.903 |
1.903 |
1.902 |
1.902 |
1.890 |
|
|
1.917 |
1.894 |
|
1.916 |
|
|
| M06-2X |
|
|
|
|
1.894 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
2.155 |
|
|
1.937 |
1.937 |
1.936 |
1.938 |
1.938 |
1.922 |
1.908 |
|
1.951 |
1.926 |
|
|
1.923 |
|
| PBEPBEultrafine |
|
|
|
|
1.937 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.904 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.108 |
1.906 |
2.115 |
1.919 |
1.919 |
1.919 |
1.918 |
1.918 |
1.907 |
|
1.932 |
1.943 |
1.911 |
|
1.946 |
|
1.896 |
| MP2FU |
|
2.108 |
|
|
1.917 |
1.917 |
1.918 |
1.918 |
|
|
|
|
1.941 |
|
|
1.944 |
|
1.891 |
| MP3 |
|
|
|
|
1.899 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.935 |
|
|
|
|
|
|
|
|
1.928 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.927 |
|
1.927 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.886 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.888 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.526 |
|
|
1.910 |
|
1.909 |
1.909 |
1.908 |
|
|
|
1.930 |
1.900 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.929 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.898 |
|
|
|
|
|
|
|
1.919 |
|
|
|
|
|
| CCSD |
|
|
|
|
1.906 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.926 |
1.926 |
|
|
|
|
|
|
|
1.916 |
|
|
|
|
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 |
2.032 |
1.884 |
2.029 |
1.881 |
2.045 |
2.049 |
| density functional |
B1B95 |
2.088 |
1.929 |
|
|
|
|
| B3LYP |
2.103 |
1.942 |
2.100 |
1.939 |
2.125 |
2.119 |
| Moller Plesset perturbation |
MP2FC |
2.132 |
1.944 |
2.129 |
1.939 |
2.135 |
2.127 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
