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

Geometry Comparison

CH3ONO (Methyl nitrite)


distance is atom 1 (C) to atom 3 (H)

Experimental bond length is 1.090  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.094
PM6 1.095
composite G2 1.339
G3 1.339
G3B3 1.090
G4 1.089
CBS-Q 1.336

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 1.091 1.076 1.076 1.074 1.078 1.078 1.078 1.077 1.078 1.079 1.077 1.077 1.085 1.077 1.084 1.077
density functional LSDA 1.106 1.098 1.098 1.097 1.098 1.097 1.097 1.095 1.095 1.097     1.104 1.094 1.101  
SVWN   1.098     1.098   1.097                  
BLYP 1.113 1.097 1.097 1.097 1.098 1.097 1.097 1.095 1.095 1.097     1.105 1.093 1.101  
B1B95 1.103 1.087 1.087 1.086 1.087 1.087 1.087 1.085 1.085 1.087     1.094 1.083 1.090  
B3LYP 1.105 1.089 1.089 1.088 1.090 1.089 1.089 1.087   1.089 1.085 1.086 1.096 1.085 1.093 1.085
B3LYPultrafine         1.090   1.089             1.085   1.085
B3PW91   1.090 1.090 1.088 1.090 1.089 1.089 1.087   1.089     1.096 1.086 1.093  
mPW1PW91   1.088 1.088 1.086 1.088 1.087 1.087 1.085 1.086 1.088     1.094 1.085 1.092  
M06-2X         1.088                      
PBEPBE   1.098     1.098 1.097 1.097 1.095 1.096 1.097 1.094   1.104 1.094   1.094
PBEPBEultrafine         1.098                      
PBE1PBE         1.089                      
HSEh1PBE         1.089                      
TPSSh         1.089   1.088             1.086    
Moller Plesset perturbation MP2   1.088 1.088 1.090 1.087 1.083 1.084 1.086 1.087     1.084 1.097 1.083 1.095  
MP2=FULL   1.088 1.088 1.090 1.087 1.082 1.083 1.086         1.096 1.079    
MP3         1.088   1.083                  
MP3=FULL         1.088   1.082                  
MP4   1.093     1.091                      
B2PLYP         1.087                 1.083    
B2PLYP=FULLultrafine         1.087                      
Configuration interaction CID   1.085     1.083                      
CISD   1.085     1.083                      
Quadratic configuration interaction QCISD   1.093     1.091     1.089 1.089              
Coupled Cluster CCD   1.092     1.090                      
CCSD(T)         1.092                      

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 1.080 1.084 1.077 1.080 1.075 1.075
density functional B1B95 1.095 1.097        
B3LYP 1.097 1.098 1.090 1.092 1.091 1.091
Moller Plesset perturbation MP2 1.102 1.098 1.094 1.102 1.096 1.096
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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