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

Geometry Comparison

C3H4 (cyclopropene)


distance is atom 1 (C) to atom 6 (H)

Experimental bond length is 1.088  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.097
PM6 1.087
composite G2 1.083
G3 1.083
G3B3 1.095
G4 1.093
CBS-Q 2.454

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 1.087 1.075 1.075 1.077 1.083 1.083 1.083 1.082 1.083 1.083 1.081 1.081 1.091 1.080 1.080 1.088 1.080
density functional LSDA 1.103 1.098 1.098 1.100 1.104 1.103 1.102 1.101 1.100 1.101     1.109 1.098   1.106  
SVWN   1.098     1.103   1.102                    
BLYP 1.111 1.095 1.095 1.099 1.102 1.101 1.101 1.099 1.097 1.100     1.108 1.094   1.104  
B1B95 1.100 1.086 1.086 1.089 1.092 1.092 1.092 1.090 1.090 1.091     1.099 1.086   1.094  
B3LYP 1.103 1.088 1.088 1.091 1.095 1.094 1.093 1.092   1.093 1.088 1.090 1.101 2.483   1.097 1.088
B3LYPultrafine         1.095   1.093             1.088     1.088
B3PW91   1.089 1.089 1.091 1.095 1.094 1.094 1.093   1.093     1.101 1.090   1.098  
mPW1PW91   1.087   1.089 1.093 1.092 1.092 1.091 1.090 1.092     1.099 1.088   1.096  
M06-2X         1.092                        
PBEPBE   1.097     1.103 1.102 1.102 1.100 1.099 1.101 1.097   1.109 1.097     2.481
PBEPBEultrafine         1.103                        
PBE1PBE         1.095                        
HSEh1PBE         1.095                        
TPSSh         1.095   1.094             1.090      
Moller Plesset perturbation MP2   1.085 1.085 1.091 1.092 1.087 1.087 1.090 1.090 1.088   1.086 1.100 1.086   1.098  
MP2=FULL   1.085     1.091 1.086 2.486 1.089         1.099 1.082      
MP3         1.092   1.086                    
MP3=FULL         1.092   1.085                    
MP4   1.089 1.089 1.095 1.095                        
B2PLYP         1.092                 1.087      
B2PLYP=FULLultrafine         1.092                        
Configuration interaction CID         2.476                        
CISD         2.478                        
Quadratic configuration interaction QCISD   1.089 1.089 1.095 1.094 1.088 1.088 1.093 1.093       1.102        
QCISD(T)         2.499                        
Coupled Cluster CCD   1.088 1.088 1.094 1.094 1.087 1.087 1.092         1.102 1.086      
CCSD         2.492                        
CCSD(T)         1.096 2.493                      

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 1.083 1.089 1.080 1.085 1.077 1.077
density functional B1B95 1.097 1.100        
B3LYP 1.098 1.102 1.093 1.096 1.091 1.091
Moller Plesset perturbation MP2 1.104 1.101 1.096 1.092 1.097 1.097
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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