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

Geometry Comparison

C5H10 (2-Pentene, (Z)-)


distance is atom 1 (C) to atom 2 (H)

Experimental bond length is 1.092  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.098
PM6 1.088
composite G3 1.086
G3B3 1.097
G4 1.095
CBS-Q 1.089

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 1.086 1.085 1.085 1.085 1.085 1.086 1.086 1.086 1.087 1.087 1.085 1.083 1.093 1.085 1.092 1.085
density functional LSDA 1.101 1.106 1.106 1.106 1.105 1.104 1.105 1.103 1.102 1.104     1.111 1.101 1.108  
SVWN   1.092     1.105   1.091                  
BLYP 1.109 1.103 1.103 1.105 1.104 1.103 1.103 1.101 1.101 1.102     1.111 1.098 1.107  
B1B95 1.098 1.095 1.095 1.095 1.094 1.094 1.094 1.093 1.092 1.093     1.100 1.089 1.096  
B3LYP 1.101 1.096 1.096 1.097 1.097 1.096 1.096 1.094   1.095 1.092 1.086 1.103 1.092    
B3LYPultrafine         1.097                     1.091
B3PW91   1.097 1.097 1.097 1.097 1.096 1.096 1.095   1.095     1.103 1.092 1.100  
mPW1PW91   1.095   1.095 1.095 1.094 1.094 1.093 1.093 1.094     1.101   1.098  
M06-2X         1.087                      
PBEPBE   1.105     1.105 1.103 1.104 1.102 1.102 1.103 1.100   1.110 1.100    
PBEPBEultrafine         1.105                      
PBE1PBE         1.096                      
HSEh1PBE         1.088                      
TPSSh         1.097   1.096             1.093    
Moller Plesset perturbation MP2   1.095 1.095 1.100 1.094 1.090 1.091 1.093 1.094     1.086 1.104 1.090    
MP2=FULL         1.094 1.089 1.090 1.093           1.086    
MP3         1.095   1.090                  
MP3=FULL         1.095   1.089                  
B2PLYP         1.087                 1.090    
B2PLYP=FULLultrafine         1.094                      
Configuration interaction CID         1.090                      
CISD         1.090                      
Quadratic configuration interaction QCISD   1.100                            
Coupled Cluster CCD         1.534                      

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 1.091 1.092 1.088 1.088 1.086 1.085
density functional B1B95 1.103 1.103        
B3LYP 1.105 1.105 1.099 1.099 1.099 1.099
Moller Plesset perturbation MP2 1.112 1.105 1.104 1.096 1.106 1.105
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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