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Geometry Comparison

CH3COCl (Acetyl Chloride)


distance is atom 1 (C) to atom 3 (O)

Experimental bond length is 1.187  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.225
PM3 1.202
PM6 1.189
composite G2 1.167
G3 1.167
G3B3 1.187
G4 1.182
CBS-Q 1.162

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 1.201 1.172 1.185 1.185 1.167 1.167 1.169 1.159 1.159 1.160 1.160 1.159 1.163 1.160 1.165 1.160 1.161 1.160
density functional BLYP 1.246 1.204 1.211 1.215 1.199 1.198 1.201 1.188 1.187 1.191     1.196 1.189 1.197      
B1B95 1.227   1.200 1.202 1.184 1.185 1.188 1.177 1.177 1.179     1.183 1.177 1.183 1.176    
B3LYP 1.232 1.192 1.201 1.204 1.187 1.187 1.190 1.178   1.180 1.179 1.179 1.185 1.180 1.186 1.180 1.180  
B3LYPultrafine         1.187   1.190             1.179   1.181    
B3PW91   1.194 1.203 1.204 1.187 1.187 1.189 1.179   1.181     1.185 1.179 1.186 1.179    
mPW1PW91   1.192   1.202 1.185 1.185 1.187 1.176 1.176 1.179     1.183 1.178 1.184      
M06-2X     1.201   1.183         1.175 1.176     1.175   1.176    
PBEPBE   1.205     1.197 1.197 1.200 1.189 1.189 1.191 1.190   1.196 1.191   1.191    
PBEPBEultrafine         1.197                          
PBE1PBE         1.186                          
HSEh1PBE   1.192     1.185   1.188             1.178        
TPSSh         1.190   1.191     1.185       1.184        
wB97X-D     1.199   1.183   1.184   1.176     1.177 1.184 1.176   1.177    
B97D3   1.208     1.193   1.195   1.187   1.186 1.185   1.187   1.186   1.186
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   1.204 1.214 1.221 1.196 1.201 1.204 1.187 1.189 1.186   1.190 1.195 1.187 1.200 1.188 1.190  
MP2=FULL   1.203     1.195 1.200 1.203 1.189   1.184     1.195 1.184   1.184 1.187  
MP3         1.190   1.186                      
MP3=FULL         1.185   1.186                      
MP4         1.205                          
B2PLYP         1.190         1.184       1.183   1.184    
B2PLYP=FULLultrafine         1.192               1.189 1.183   1.183    
Configuration interaction CID         1.184                          
CISD         1.185                          
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   1.203     1.193     1.186 1.186 1.183       1.183   1.183    
Coupled Cluster CCD         1.189                          
CCSD         1.191         1.181       1.181   1.181    
CCSD=FULL         1.190         1.178       1.177   1.177    
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 1.200 1.179 1.198 1.172 1.189 1.190     1.158
density functional B1B95 1.220 1.200              
B3LYP 1.223 1.201 1.220 1.195 1.212 1.212     1.180
PBEPBE                 1.189
Moller Plesset perturbation MP2 1.245 1.214 1.238 1.207 1.231 1.230     1.186
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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