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

Geometry Comparison

CH2CHCHO (Acrolein)


distance is atom 1 (C) to atom 4 (O)

Experimental bond length is 1.219  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.210
PM6 1.212
composite G2 1.190
G3 1.190
G3B3 1.215
G4 1.206
CBS-Q 1.185

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
hartree fock HF 1.221 1.210 1.210 1.216 1.190 1.190 1.191 1.184 1.184 1.183 1.182 1.184 1.188 1.184 1.190  
density functional LSDA 1.257 1.232 1.232 1.240 1.215 1.215 1.218 1.208 1.208 1.208     1.213 1.207 1.216  
SVWN   1.232     1.215   1.218                  
BLYP 1.273 1.246 1.246 1.255 1.229 1.229 1.233 1.222 1.221 1.221     1.226 1.221    
B1B95 1.251 1.230 1.230 1.237   1.211 1.213 1.204 1.204 1.205     1.208 1.202 1.210  
B3LYP 1.257   1.233 1.241 1.215 1.215 1.218 1.208 1.208     1.210 1.213 1.208 1.216 1.209
B3LYPultrafine         1.215   1.218             1.208   1.206
B3PW91 1.254 1.233 1.233 1.239 1.213 1.213 1.216 1.207 1.207 1.207     1.211 1.206    
mPW1PW91 1.251 1.230 1.230 1.237 1.211 1.211 1.213 1.204 1.204 1.204     1.208 1.204    
M06-2X         1.208                      
PBEPBE 1.267 1.245 1.245 1.252 1.225 1.225 1.229 1.218 1.219 1.219     1.223 1.218   1.220
PBEPBEultrafine         1.226                      
PBE1PBE         1.211                      
HSEh1PBE         1.211                      
TPSSh         1.234   1.237             1.230    
Moller Plesset perturbation MP2 1.266 1.252 1.252 1.264 1.240 1.226 1.231 1.217 1.216 1.215   1.218 1.221 1.233 1.230  
MP2=FULL 1.266 1.252 1.252 1.264 1.239 1.225 1.229 1.216 1.215 1.212     1.221 1.230    
MP3         1.214   1.220                  
MP3=FULL         1.220   1.222                  
MP4 1.271 1.256     1.230       1.220 1.219            
B2PLYP         1.219                 1.230    
B2PLYP=FULLultrafine         1.219                      
Configuration interaction CID   1.229     1.206         1.195            
CISD   1.231     1.208         1.196            
Quadratic configuration interaction QCISD 1.272 1.246   1.256 1.221 1.221 1.224 1.211 1.210 1.209     1.216 1.209    
QCISD(T)         1.226       1.216              
Coupled Cluster CCD 1.271 1.240   1.249 1.216 1.215 1.218 1.206 1.205 1.204     1.211 1.204    
CCSD         1.219       1.208              
CCSD(T)         1.225       1.215              

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 1.230 1.202 1.228 1.196 1.222 1.222
density functional B1B95 1.253 1.225        
B3LYP 1.259 1.229 1.256 1.223 1.249 1.249
Moller Plesset perturbation MP2 1.284 1.241 1.278 1.235 1.273 1.273
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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