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

Geometry Comparison

CH3NH2 (methyl amine)


distance is atom 2 (N) to atom 6 (H)

Experimental bond length is 1.018  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 0.999
PM6 1.016
composite G2 1.001
G3 1.001
G3B3 1.019
G4 1.014
CBS-Q 1.000

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 1.033 1.004 1.004 0.994 1.001 1.000 1.000 0.998 1.000 0.999 0.998 0.999 1.006 0.998 0.997 1.002 0.997 0.997 1.003
density functional LSDA 1.062 1.027 1.027 1.015 1.025 1.024 1.023 1.022 1.022 1.022     1.029 1.020   1.025      
SVWN   1.027     1.025   1.023                        
BLYP 1.079 1.037 1.037 1.022 1.029 1.027 1.025 1.025 1.024 1.025     1.033 1.022   1.026      
B1B95 1.058 1.020 1.020 1.008 1.014 1.014 1.013 1.012 1.012 1.013     1.020 1.009   1.014      
B3LYP 1.063 1.023 1.023 1.012 1.019 1.017 1.016 1.015   1.016 1.012 1.013 1.023 1.012 1.011 1.017 1.012 1.011 1.019
B3LYPultrafine         1.019   1.016             1.013     1.012    
B3PW91   1.022 1.022 1.010 1.017 1.015 1.014 1.014   1.014     1.021 1.012   1.016      
mPW1PW91   1.020   1.007 1.015 1.013 1.012 1.012 1.012 1.012     1.019 1.010   1.015      
M06-2X         1.017                            
PBEPBE 1.073 1.035 1.034 1.020 1.027 1.025 1.023 1.023 1.023 1.024 1.021   1.031 1.021   1.025 1.021   1.027
PBEPBEultrafine         1.027                            
PBE1PBE         1.016                            
HSEh1PBE         1.016                            
TPSSh         1.018   1.017             1.014          
Moller Plesset perturbation MP2   1.022 1.022 1.015 1.017 1.013 1.013 1.012 1.014     1.012 1.023 1.010   1.020 1.012   1.022
MP2=FULL   1.022 1.022 1.015 1.016 1.012 1.012 1.012         1.022 1.008          
MP3         1.017   1.011                        
MP3=FULL         1.016   1.011                        
MP4   1.027 1.027 1.018 1.022     1.016                      
B2PLYP         1.017                 1.010          
B2PLYP=FULLultrafine         1.017                            
Configuration interaction CID         1.014     1.008                      
CISD         1.014                            
Quadratic configuration interaction QCISD   1.026 1.026 1.018 1.020 1.014 1.013 1.014 1.015       1.024 1.011          
QCISD(T)         1.022     1.016                      
Coupled Cluster CCD   1.025 1.025 1.017 1.019 1.013 1.012 1.013         1.024 1.010          
CCSD(T)         1.022 1.016   1.016                      

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 1.001 1.006 0.999 1.003 0.997 0.997
density functional B1B95 1.014 1.020        
B3LYP 1.020 1.025 1.016 1.020 1.015 1.015
Moller Plesset perturbation MP2 1.025 1.025 1.021 1.020 1.021 1.021
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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