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

Geometry Comparison

C3H4 (cyclopropene)


distance is atom 2 (C) to atom 4 (H)

Experimental bond length is 1.072  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.073
PM6 1.046
composite G2 1.068
G3 1.068
G3B3 1.080
G4 1.076
CBS-Q 2.247

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.075 1.058 1.058 1.061 1.068 1.068 1.068 1.068 1.067 1.066 1.066 1.066 1.075 1.065 1.065 1.073 1.065
density functional LSDA 1.093 1.081 1.081 1.084 1.089 1.088 1.088 1.087 1.085 1.085     1.095 1.084   1.093  
SVWN   1.081     1.089   1.088                    
BLYP 1.100 1.080 1.080 1.083 1.087 1.086 1.086 1.085 1.083 1.082     1.093 1.081   1.091  
B1B95 1.090 1.070 1.070 1.074 1.078 1.077 1.077 1.077 1.075 1.075     1.084 1.073   1.081  
B3LYP 1.092 1.072 1.072 1.075 1.080 1.079 1.079 1.078   1.076 1.075 1.075 1.086 2.309   1.084 1.074
B3LYPultrafine         1.080   1.079             1.074     1.074
B3PW91   1.072 1.072 1.075 1.080 1.079 1.079 1.079   1.077     1.086 1.076   1.084  
mPW1PW91   1.071   1.073 1.078 1.077 1.077 1.077 1.076 1.075     1.084 1.074   1.082  
M06-2X         1.078                        
PBEPBE   1.081     1.088 1.087 1.087 1.087 1.085 1.084 1.083   1.094 1.083     2.264
PBEPBEultrafine         1.088                        
PBE1PBE         1.080                        
HSEh1PBE         1.079                        
TPSSh         1.080   1.079             1.076      
Moller Plesset perturbation MP2   1.072 1.072 1.079 1.079 1.074 1.075 1.078 1.077 1.074   1.074 1.088 1.073   1.086  
MP2=FULL   1.072     1.079 1.073 2.307 1.078         1.087 1.069      
MP3         1.078   1.073                    
MP3=FULL         1.078   1.072                    
MP4   1.077 1.077 1.083 1.082                        
B2PLYP         1.078                 1.073      
B2PLYP=FULLultrafine         1.078                        
Configuration interaction CID         2.307                        
CISD         2.308                        
Quadratic configuration interaction QCISD   1.076 1.076 1.082 1.080 1.074 1.075 1.080 1.078       1.089        
QCISD(T)         2.325                        
Coupled Cluster CCD   1.075 1.075 1.082 1.080 1.074 1.074 1.079         1.089 1.073      
CCSD         2.319                        
CCSD(T)         1.082 2.318                      

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 1.069 1.075 1.066 1.071 1.062 1.062
density functional B1B95 1.083 1.088        
B3LYP 1.085 1.089 1.080 1.084 1.077 1.077
Moller Plesset perturbation MP2 1.091 1.090 1.084 1.082 1.083 1.083
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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