return to home page

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

Geometry Comparison

C5H10 (2-Pentene, (Z)-)


distance is atom 12 (C) to atom 13 (H)

Experimental bond length is 1.058  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.097
PM6 1.022
composite G3 1.080
G3B3 1.092
G4 1.090
CBS-Q 1.082

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 1.085 1.077 1.077 1.079 1.079 1.080 1.080 1.080 1.081 1.080 1.079 1.022 1.087 1.078 1.086 1.078
density functional LSDA 1.101 1.100 1.100 1.102 1.101 1.101 1.101 1.100 1.099 1.100     1.107 1.097 1.105  
SVWN   1.036     1.101   1.038                  
BLYP 1.109 1.098 1.098 1.100 1.099 1.098 1.099 1.098 1.096 1.097     1.105 1.093 1.103  
B1B95 1.098 1.089 1.089 1.090 1.089 1.090 1.090 1.089 1.088 1.089     1.096 1.085 1.093  
B3LYP 1.100 1.090 1.090 1.092 1.092 1.091 1.091 1.090   1.090 1.087 1.028 1.098 1.087    
B3LYPultrafine         1.092                     1.087
B3PW91   1.091 1.091 1.092 1.092 1.091 1.092 1.091   1.091     1.098 1.088 1.096  
mPW1PW91   1.089   1.090 1.090 1.090 1.090 1.090 1.089 1.089     1.096   1.094  
M06-2X         1.028                      
PBEPBE   1.099     1.100 1.099 1.100 1.099 1.098 1.099 1.096   1.106 1.096    
PBEPBEultrafine         1.100                      
PBE1PBE         1.092                      
HSEh1PBE         1.030                      
TPSSh         1.092   1.092             1.089    
Moller Plesset perturbation MP2   1.091 1.091 1.095 1.091 1.087 1.087 1.091 1.091     1.029 1.100 1.086    
MP2=FULL         1.091 1.086 1.086 1.091           1.081    
MP3         1.091   1.086                  
MP3=FULL         1.091   1.085                  
B2PLYP         1.028                 1.085    
B2PLYP=FULLultrafine         1.090                      
Configuration interaction CID         1.085                      
CISD         1.085                      
Quadratic configuration interaction QCISD   1.095                            
Coupled Cluster CCD         1.772                      

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 1.084 1.085 1.081 1.082 1.079 1.079
density functional B1B95 1.098 1.098        
B3LYP 1.099 1.099 1.095 1.095 1.094 1.094
Moller Plesset perturbation MP2 1.107 1.100 1.099 1.092 1.100 1.100
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.