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

Geometry Comparison

CH3ONO (Methyl nitrite)


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

Experimental bond length is 1.102  Å

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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
hartree fock HF 1.093 1.078 1.078 1.078 1.080 1.081 1.081 1.080 1.082 1.082 1.080 1.081 1.088 1.080 1.086 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  
SVWN   1.105     1.105   1.104                  
BLYP 1.117 1.102 1.102 1.102 1.103 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  
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  
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         1.093                      
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         1.094                      
TPSSh         1.094   1.093             1.091    
Moller Plesset perturbation MP2   1.093 1.093 1.096 1.092 1.088 1.088 1.091 1.093     1.089 1.102 1.087 1.100  
MP2=FULL   1.093 1.093 1.096 1.092 1.087 1.087 1.091         1.101 1.084    
MP3         1.092   1.087                  
MP3=FULL         1.092   1.087                  
MP4   1.097     1.096                      
B2PLYP         1.092                 1.087    
B2PLYP=FULLultrafine         1.092                      
Configuration interaction CID   1.089     1.086                      
CISD   1.089     1.086                      
Quadratic configuration interaction QCISD   1.096     1.094     1.094 1.094              
Coupled Cluster CCD   1.096     1.094                      
CCSD(T)         1.096                      

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 1.087 1.081 1.083 1.079 1.079
density functional B1B95 1.100 1.102        
B3LYP 1.101 1.102 1.095 1.096 1.095 1.095
Moller Plesset perturbation MP2 1.107 1.103 1.100 1.107 1.102 1.102
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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