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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

original data displayed. press to display differences
differences displayed. press to display original data
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
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 1.086 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                      
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                      
HSEh1PBE         1.088                      
Moller Plesset perturbation MP2FC   1.095 1.095 1.100 1.094 1.090 1.091 1.093 1.094     1.086 1.104      
MP2FU         1.094 1.089 1.090 1.093                
MP3         1.095                      
B2PLYP         1.087   1.086                  
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 MP2FC 1.112 1.105 1.104 1.096 1.106 1.105
Values that are outliers may reflect different atom numbering for different levels of theory.
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