Geometry Comparison
SCl- (sulfur monochloride anion)
distance is atom 1 () to atom 2 ()
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
1.969 |
| PM3 |
2.035 |
| PM6 |
2.081 |
| composite |
G2 |
2.150 |
| G3 |
2.150 |
| G3B3 |
2.180 |
| CBS-Q |
2.150 |
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) |
TZVP |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
cc-pV(T+d)Z |
| hartree fock |
HF |
2.185 |
2.357 |
2.168 |
2.329 |
|
2.150 |
2.144 |
2.162 |
2.162 |
2.125 |
2.163 |
2.173 |
2.133 |
2.121 |
2.155 |
2.124 |
2.117 |
2.123 |
| density functional |
LSDA |
2.179 |
2.131 |
2.131 |
2.284 |
2.131 |
2.131 |
2.130 |
2.150 |
2.150 |
2.094 |
|
2.137 |
2.104 |
2.094 |
2.122 |
2.097 |
2.089 |
|
| SVWN |
|
2.306 |
|
|
2.131 |
|
2.130 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.242 |
2.382 |
2.226 |
2.364 |
2.216 |
2.216 |
2.215 |
2.239 |
2.239 |
2.180 |
|
2.225 |
2.191 |
|
|
|
|
|
| B1B95 |
2.188 |
2.146 |
2.146 |
2.296 |
2.139 |
2.139 |
2.136 |
2.156 |
2.156 |
2.106 |
|
2.150 |
2.115 |
2.104 |
2.133 |
2.107 |
2.099 |
|
| B3LYP |
2.215 |
2.355 |
2.188 |
2.333 |
2.180 |
2.180 |
2.178 |
2.200 |
2.200 |
2.147 |
2.192 |
2.191 |
2.157 |
2.146 |
2.173 |
2.148 |
2.140 |
2.144 |
| B3LYPultrafine |
|
|
|
|
2.178 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
2.199 |
2.333 |
2.158 |
2.307 |
2.150 |
2.150 |
2.148 |
2.167 |
2.167 |
2.117 |
|
2.161 |
2.126 |
|
|
|
|
|
| mPW1PW91 |
2.191 |
2.325 |
2.148 |
2.299 |
2.141 |
2.141 |
2.139 |
2.158 |
2.158 |
2.109 |
|
2.152 |
2.118 |
|
|
|
|
|
| M06-2X |
|
|
|
|
2.144 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
2.212 |
2.346 |
2.176 |
2.323 |
2.169 |
2.169 |
2.168 |
2.189 |
2.189 |
2.132 |
|
2.176 |
2.142 |
2.132 |
|
|
2.126 |
|
| HSEh1PBE |
|
|
|
|
2.142 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
2.195 |
2.365 |
2.144 |
2.343 |
2.137 |
2.137 |
2.136 |
2.155 |
2.155 |
2.108 |
2.151 |
2.157 |
2.115 |
2.098 |
2.155 |
2.108 |
2.093 |
2.105 |
| MP2FU |
2.194 |
2.365 |
2.144 |
2.343 |
2.136 |
2.136 |
2.135 |
2.154 |
2.154 |
2.100 |
|
2.156 |
2.108 |
2.094 |
|
|
2.089 |
2.096 |
| MP3 |
|
|
|
|
2.147 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.382 |
|
|
2.160 |
|
|
|
2.180 |
|
|
|
2.141 |
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.163 |
|
2.162 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.367 |
2.155 |
2.344 |
2.144 |
|
|
2.160 |
|
|
|
|
|
|
|
|
|
|
| CISD |
|
2.376 |
2.159 |
2.355 |
2.148 |
|
|
2.164 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.386 |
2.171 |
2.367 |
2.159 |
2.159 |
2.159 |
2.177 |
2.177 |
2.132 |
|
2.184 |
2.140 |
|
|
|
|
|
| QCISD(T) |
|
|
|
|
2.166 |
|
|
|
|
|
|
2.190 |
2.146 |
|
2.191 |
2.140 |
|
|
| Coupled Cluster |
CCD |
|
2.371 |
2.161 |
2.348 |
2.150 |
2.150 |
2.150 |
2.168 |
2.168 |
2.127 |
|
2.176 |
2.134 |
|
2.173 |
2.127 |
|
|
| CCSD |
|
|
|
|
2.157 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
2.189 |
2.145 |
|
2.190 |
2.139 |
|
|
| CCSD(T)=FULL |
|
|
|
|
2.165 |
|
|
|
|
|
|
|
|
|
|
|
|
|
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 |
2.315 |
2.149 |
2.314 |
2.147 |
2.343 |
2.343 |
| density functional |
B3LYP |
2.336 |
2.187 |
2.334 |
2.184 |
2.357 |
2.349 |
| Moller Plesset perturbation |
MP2FC |
2.336 |
2.144 |
2.335 |
2.142 |
2.355 |
2.352 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
