return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

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 daug-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 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    
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 1.085  
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   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     1.089   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     1.030   1.031             1.030      
TPSSh         1.092   1.092     1.091       1.089      
wB97X-D     1.089   1.091   1.091   1.089     1.088 1.091 1.086   1.086  
B97D3   1.095     1.096   1.095   1.094   1.092 1.093   1.091   1.091  
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 daug-cc-pVTZ
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   1.087  
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                        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.095                              
Coupled Cluster CCD         1.093                        
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.084 1.085 1.081 1.082 1.079 1.079     1.077
density functional B1B95 1.098 1.098              
B3LYP 1.099 1.099 1.095 1.095 1.094 1.094     1.087
PBEPBE                 1.096
Moller Plesset perturbation MP2 1.107 1.100 1.099 1.092 1.100 1.100     1.086
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.