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

CH3ONO (Methyl nitrite)


distance is atom 1 (C) to atom 4 (H)

Experimental bond length is 1.102  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.096
PM6 1.093
composite G2 2.274
G3 2.274
G3B3 1.094
G4 1.093
CBS-Q 2.274

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 1.093 1.078 1.078 1.078 1.082 1.081 1.081 1.080 1.082 1.082 1.080 1.081 1.088 1.080 1.086 1.080 1.080
density functional LSDA 1.106 1.106 1.106 1.104 1.105 1.104 1.104 1.103 1.103 1.104     1.111 1.101 1.108    
BLYP 1.117 1.102 1.102 1.102 1.100 1.102 1.102 1.100 1.100 1.102     1.111 1.098 1.106    
B1B95 1.106 1.092 1.092 1.091 1.092 1.092 1.092 1.090 1.091 1.092     1.099 1.088 1.095 1.087  
B3LYP 1.109 1.093 1.093 1.093 1.094 1.093 1.093 1.092   1.093 1.089 1.091 1.101 1.090 1.097 1.089  
B3LYPultrafine         1.094   1.093             1.090   1.089  
B3PW91   1.094 1.094 1.093 1.094 1.094 1.093 1.092   1.094     1.101 1.091 1.098 1.090  
mPW1PW91   1.092 1.092 1.091 1.092 1.092 1.092 1.091 1.091 1.092     1.099 1.089 1.096    
M06-2X     1.092   1.093         1.092 1.089     1.089   1.089  
PBEPBE   1.103     1.104 1.103 1.103 1.101 1.102 1.103 1.099   1.111 1.100   1.100  
PBEPBEultrafine         1.104                        
PBE1PBE         1.094                        
HSEh1PBE   1.093     1.094   1.093             1.091      
TPSSh         1.094   1.093     1.093       1.091      
wB97X-D     1.092   1.093   1.093   1.092     1.090 1.093 1.089   1.089  
B97D3   1.099     1.099   1.098   1.098   1.095 1.097   1.096   1.095 1.095
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   1.093 1.093 1.096 1.092 1.088 1.088 1.091 1.093 1.091   1.089 1.102 1.087 1.100 1.088  
MP2=FULL   1.093 1.093 1.096 1.092 1.087 1.087 1.091   1.088     1.101 1.084   1.086  
MP3         1.092   1.087                    
MP3=FULL         1.092   1.087                    
MP4   1.097     1.096                        
B2PLYP         1.092         1.091       1.087   1.087  
B2PLYP=FULLultrafine         1.092               1.100 1.087   1.087  
Configuration interaction CID   1.089     1.086                        
CISD   1.089     1.086                        
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   1.096     1.095     1.094 1.094 1.091       1.088   1.089  
Coupled Cluster CCD   1.096     1.095                        
CCSD         1.095         1.091       1.088   1.089  
CCSD=FULL         1.094         1.089       1.084   1.086  
CCSD(T)         1.096                        
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 1.087 1.081 1.083 1.079 1.079     1.079
density functional B1B95 1.100 1.102              
B3LYP 1.101 1.102 1.095 1.096 1.095 1.095     1.089
PBEPBE                 1.097
Moller Plesset perturbation MP2 1.107 1.103 1.100 1.107 1.102 1.102     1.087
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.