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Geometry Comparison

C2Cl2 (dichloroacetylene)


distance is atom 1 (C) to atom 2 (C)

Experimental bond length is 1.246  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.374
composite G2 1.180
G3 1.180
G3B3 1.206
G4 1.202

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1.172 1.175 1.181 1.183 1.180 1.180 1.181 1.177 1.177 1.177 1.174 1.175 1.185 1.176 1.185 1.175 1.176 1.175
density functional LSDA 1.215 1.202 1.209 1.212 1.214 1.214 1.216 1.206 1.206 1.211     1.219 1.207 1.220      
BLYP 1.222 1.208 1.214 1.217 1.218 1.218 1.220 1.211 1.211 1.214     1.223 1.210        
B1B95 1.205   1.201 1.204 1.203 1.205 1.206 1.199 1.199 1.202     1.209 1.197 1.208      
B3LYP 1.208 1.197 1.203 1.206 1.206 1.206 1.207 1.200   1.202 1.198 1.199 1.211 1.199 1.211 1.198 1.200  
B3LYPultrafine         1.206                     1.198    
B3PW91   1.198 1.204 1.206 1.206 1.206 1.208 1.201   1.203     1.211 1.200        
mPW1PW91   1.195 1.202 1.204 1.204 1.204 1.205 1.199 1.199 1.201     1.208 1.198        
M06-2X     1.199   1.201           1.194              
PBEPBE   1.209     1.219 1.219 1.220 1.213 1.213 1.216 1.212   1.223 1.212   1.212    
PBEPBEultrafine         1.219                          
PBE1PBE         1.205                          
HSEh1PBE   1.196     1.205   1.206             1.199        
TPSSh         1.209   1.211     1.205       1.202        
wB97X-D     1.200   1.203   1.204   1.196     1.195 1.204 1.195   1.194    
B97D3   1.206     1.215   1.216   1.208   1.206 1.208   1.207   1.208   1.208
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   1.212 1.217 1.225 1.216 1.217 1.220 1.214 1.216 1.215   1.211 1.228 1.214 1.230   1.214  
MP2=FULL   1.211 1.216 1.224 1.215 1.215 1.217 1.215         1.227 1.210 1.229   1.210  
MP3         1.202   1.203                      
MP3=FULL         1.202   1.203                      
MP4   1.212     1.219                          
B2PLYP         1.209                 1.203        
B2PLYP=FULLultrafine         1.209               1.216 1.203   1.203    
Configuration interaction CID         1.194                          
CISD         1.195                          
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.206 1.210 1.218 1.208 1.208   1.206 1.206       1.218 1.202        
Coupled Cluster CCD   1.204 1.208 1.216 1.205 1.205   1.204         1.216          
CCSD         1.207                          
CCSD(T)         1.214                 1.209        
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 cc-pV(T+d)Z daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.218 1.216 1.189 1.183 1.187 1.187     1.175
density functional B1B95 1.245 1.247              
B3LYP 1.244 1.245 1.217 1.212 1.214 1.215     1.199
PBEPBE                 1.212
Moller Plesset perturbation MP2 1.273 1.257 1.239 1.224 1.236 1.236     1.212
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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