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Geometry Comparison

C2H2 (Acetylene)


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

Experimental bond length is 1.063  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.061
PM3 1.064
composite G2 1.057
G3 1.057
G3B3 1.067
G4 1.062
CBS-Q 1.060

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.065 1.051 1.051 1.053 1.057 1.057 1.057 1.056 1.055 1.055 1.055 1.054 1.055 1.064 1.054 1.054 1.063 1.054 1.054     1.066 1.062 1.054
density functional LSDA                     1.073 1.073 1.073     1.072   1.073 1.072          
BLYP 1.088 1.069 1.069 1.071 1.073 1.071 1.072 1.070 1.068 1.067 1.068 1.067 1.068 1.078 1.067 1.067 1.076 1.067 1.067       1.075 1.067
B1B95 1.079 1.061 1.061 1.063 1.066 1.066 1.065 1.063 1.062 1.062 1.062 1.061 1.062 1.071 1.061 1.061 1.069 1.061 1.061       1.068 1.061
B3LYP 1.081 1.062 1.062 1.065 1.067 1.066 1.066 1.065 1.063 1.062 1.062 1.062 1.063 1.072 1.062 1.061 1.071 1.062 1.061     1.076 1.070 1.062
B3LYPultrafine 1.081 1.062 1.062 1.065 1.067 1.066 1.066 1.065 1.063 1.062 1.062 1.062 1.063 1.072 1.062 1.062 1.071 1.062 1.062       1.070 1.062
B3PW91 1.081 1.064 1.064 1.065 1.067 1.067 1.067 1.066 1.064 1.064 1.064 1.064 1.064 1.073 1.064 1.063 1.072 1.063 1.064       1.071 1.063
mPW1PW91 1.079 1.062 1.062 1.064 1.066 1.065 1.066 1.064 1.063 1.063 1.063 1.062 1.063 1.071 1.062 1.062 1.070 1.062 1.062       1.070 1.062
M06-2X 1.078 1.062 1.062 1.065 1.067 1.067 1.067 1.065 1.064 1.063 1.064 1.063 1.064 1.073 1.063 1.062 1.071 1.063 1.062       1.070 1.063
PBEPBE 1.087 1.071 1.071 1.073 1.074 1.073 1.074 1.072 1.071 1.071 1.071 1.071 1.071 1.079 1.070 1.070 1.078 1.070 1.070     1.084 1.077 1.070
PBEPBEultrafine 1.087 1.071 1.071 1.073 1.074 1.073 1.074 1.072 1.071 1.071 1.071 1.071 1.071 1.079 1.070 1.070 1.078 1.070 1.070       1.077 1.070
PBE1PBE 1.079 1.063 1.063 1.065 1.067 1.067 1.067 1.066 1.065 1.064 1.064 1.064 1.065 1.073 1.064 1.064 1.072 1.064 1.064       1.071 1.064
HSEh1PBE 1.079 1.063 1.063 1.065 1.067 1.066 1.067 1.065 1.064 1.064 1.064 1.064 1.064 1.073 1.063 1.063 1.071 1.063 1.063       1.071 1.063
TPSSh 1.082 1.063 1.063 1.064 1.067 1.066 1.066 1.065 1.064 1.063 1.063   1.064 1.072 1.063 1.063 1.071 1.063 1.063       1.070 1.063
wB97X-D 1.080 1.063 1.063 1.065 1.067 1.066 1.067 1.065 1.064 1.063 1.063   1.064 1.073 1.062 1.063 1.071 1.062 1.063       1.071 1.063
B97D3 1.087 1.067 1.067 1.069 1.071 1.069 1.070 1.069 1.067 1.066 1.066   1.067 1.076 1.066 1.066 1.074 1.066 1.066       1.073 1.066
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.081 1.064 1.064 1.069 1.066 1.062 1.064 1.065 1.065 1.061 1.063 1.062 1.062 1.075 1.062 1.061 1.075 1.062 1.061 1.075 1.062 1.079 1.074 1.062
MP2=FULL 1.081 1.064 1.064 1.069 1.066 1.062 1.063 1.065 1.064 1.059 1.061 1.061 1.061 1.075 1.057 1.059 1.074 1.056 1.059 1.074 1.061 1.078 1.073 1.057
MP3 1.082 1.065 1.065 1.069 1.066 1.061 1.062 1.065 1.064 1.060 1.062 1.061 1.061 1.076 1.060 1.060 1.075 1.061 1.060          
MP3=FULL         1.066   1.061                                  
MP4 1.086 1.068 1.068 1.073 1.069 1.064 1.065 1.068 1.067 1.063 1.065 1.064 1.064 1.079 1.064 1.063 1.078 1.064 1.063          
MP4=FULL 1.086 1.068 1.068 1.073 1.069 1.063 1.065 1.068 1.066 1.062 1.063 1.063 1.063 1.078 1.059 1.061 1.077 1.058 1.061          
B2PLYP 1.079 1.061 1.061 1.065 1.065 1.064 1.064 1.063 1.062 1.061 1.061   1.061 1.072 1.060   1.071 1.061         1.070 1.061
B2PLYP=FULL 1.079 1.061 1.061 1.065 1.065 1.063 1.064 1.063 1.062 1.060 1.061   1.061 1.072 1.059   1.071 1.059         1.070 1.059
B2PLYP=FULLultrafine 1.079 1.061 1.061 1.065 1.065 1.063 1.064 1.063 1.062 1.060 1.061   1.061 1.072 1.059   1.071 1.059         1.070 1.059
Configuration interaction CID 1.083 1.064 1.064 1.069 1.065 1.060 1.061 1.063 1.062 1.059 1.060 1.059 1.059 1.074 1.058 1.058 1.073 1.058 1.058          
CISD 1.083   1.065 1.069 1.065   1.061 1.064 1.062 1.059 1.060 1.059 1.060 1.074 1.058 1.058 1.073 1.058 1.058          
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.088 1.069 1.069 1.073 1.069   1.065 1.068 1.066 1.062 1.064 1.063 1.063 1.078 1.062 1.062 1.077 1.062 1.062          
QCISD(T) 1.088 1.070 1.070 1.075 1.070 1.065 1.066 1.069 1.067 1.063 1.065 1.064 1.064 1.079 1.064 1.063 1.079 1.064 1.063          
QCISD(TQ) 1.088 1.069 1.069 1.074 1.070 1.065 1.066 1.068 1.067 1.063 1.065 dnf   1.079 1.063 1.063 1.078 1.064 dnf          
Coupled Cluster CCD 1.088 1.068 1.068 1.073 1.068 1.063 1.064 1.067 1.066 1.062 1.063 1.063 1.062 1.077 1.062 1.061 1.077 1.062 1.062          
CCSD 1.088 1.069 1.069 1.073 1.069 1.064 1.064 1.067 1.066 1.062 1.064 1.063 1.063 1.078 1.062 1.062 1.077 1.062 1.062          
CCSD=FULL 1.088 1.068 1.068 1.073 1.069 1.063 1.064 1.067 1.066 1.061 1.062 1.062 1.062 1.077 1.057 1.059 1.076 1.056 1.059          
CCSD(T) 1.088 1.070 1.070 1.075 1.070 1.065 1.066 1.069 1.067 1.063 1.065 1.064 1.064 1.079 1.064 1.063 1.079 1.064 1.063 1.078 1.064      
CCSD(T)=FULL 1.088 1.070 1.070 1.075 1.070 1.064 1.065 1.068 1.067 1.062 1.063 1.063 1.064 1.078 1.059 1.061 1.078 1.058 1.061 1.077 1.063      
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ 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 1.059 1.063 1.055 1.060 1.054 1.054     1.054
density functional LSDA 1.087 1.090 1.083 1.085 1.078 1.078      
BLYP 1.080 1.081 1.073 1.075 1.075 1.075     1.067
B1B95 1.073 1.076 1.068 1.071 1.066 1.066     1.061
B3LYP 1.073 1.075 1.067 1.070 1.068 1.068     1.062
B3LYPultrafine 1.073 1.076 1.067 1.070 1.068 1.068     1.062
B3PW91 1.073 1.076 1.069 1.071 1.068 1.068     1.064
mPW1PW91 1.072 1.074 1.067 1.070 1.066 1.066     1.063
M06-2X 1.074 1.076 1.068 1.071 1.067 1.067     1.063
PBEPBE 1.081 1.083 1.076 1.078 1.076 1.076     1.070
PBEPBEultrafine 1.081 1.083 1.076 1.078 1.076 1.076     1.070
PBE1PBE 1.073 1.076 1.069 1.072 1.068 1.068     1.064
HSEh1PBE 1.073 1.076 1.069 1.072 1.068 1.068     1.064
TPSSh                 1.064
wB97X-D 1.072 1.074 1.067 1.069 1.067 1.067     1.063
B97D3                 1.066
Moller Plesset perturbation MP2 1.077 1.076 1.072 1.069 1.072 1.072     1.062
MP2=FULL 1.077 1.076 1.072 1.069 1.072 1.072     1.059
MP3 1.078 1.076 1.072 1.069 1.072 1.071      
MP4 1.082 1.079 1.076 1.072 1.075 1.075      
MP4=FULL 1.082 1.079 1.076 1.072 1.075 1.075      
B2PLYP                 1.061
B2PLYP=FULL                 1.060
B2PLYP=FULLultrafine                 1.060
Configuration interaction CID 1.077 1.075 1.071 1.068 1.071 1.071      
CISD 1.077 1.075 1.071 1.068 1.071 1.071      
Quadratic configuration interaction QCISD 1.082 1.079 1.076 1.072 1.076 1.075      
QCISD(T) 1.083 1.080 1.077 1.073 1.077 1.077      
QCISD(TQ) 1.083 1.080 1.077 1.073 1.077 1.076      
Coupled Cluster CCD 1.082 1.079 1.076 1.072 1.075 1.075      
CCSD 1.082 1.079 1.076 1.072 1.076 1.075      
CCSD=FULL 1.082 1.079 1.076 1.072 1.075 1.075      
CCSD(T) 1.083 1.080 1.077 1.073 1.077 1.077      
CCSD(T)=FULL 1.083 1.080 1.077 1.073 1.077 1.076      
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.