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IV.D.1. (XII.C.1.)

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
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
density functional LSDA 1.233 1.196 1.204 1.206 1.191 1.191 1.194 1.181 1.181 1.184     1.189 1.183 1.191    
SVWN   1.196     1.190   1.193                    
BLYP 1.246 1.204 1.211 1.215 1.197 1.198 1.201 1.188 1.187 1.191     1.196 1.189 1.197    
B1B95 1.227 1.191 1.200 1.202 1.184 1.185 1.188 1.177 1.177 1.179     1.183 1.177 1.183    
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    
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         1.183                        
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         1.185                        
TPSSh         1.190   1.191             1.184      
Moller Plesset perturbation MP2   1.204 1.214 1.221 1.196 1.201 1.204 1.189 1.189     1.190 1.195 1.187 1.200   1.190
MP2=FULL   1.203     1.195 1.200 1.203 1.189         1.195 1.184     1.187
MP3         1.190   1.186                    
MP3=FULL         1.185   1.186                    
MP4         1.205                        
B2PLYP         1.192                 1.183      
B2PLYP=FULLultrafine         1.192                        
Configuration interaction CID         1.184                        
CISD         1.185                        
Quadratic configuration interaction QCISD   1.203     1.197     1.186 1.186                
Coupled Cluster CCD         1.193                        

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 1.200 1.179 1.198 1.172 1.189 1.190
density functional B1B95 1.220 1.200        
B3LYP 1.223 1.201 1.220 1.195 1.212 1.212
Moller Plesset perturbation MP2 1.245 1.214 1.238 1.207 1.231 1.230
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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