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

Geometry Comparison

H2 (Hydrogen diatomic)


distance is atom 1 (H) to atom 2 (H)

Experimental bond length is 0.741  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 0.699
composite G2 0.730
G3 0.730
G3B3 0.743
G4 0.743

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 Sadlej_pVTZ
hartree fock HF 0.712 0.735 0.735 0.730 0.730 0.733 0.733 0.732 0.735 0.733   0.734 0.735 0.748 0.734 0.734 0.748 0.734 0.734 0.755
density functional LSDA 0.736 0.767 0.767 0.763 0.763 0.763 0.763 0.764 0.765 0.763 0.764 0.764   0.780 0.764 0.763 0.779 0.764 0.763  
SVWN 0.736 0.767 0.767 0.763 0.763 0.763 0.763 0.764 0.765 0.763 0.764 0.764   0.780 0.764 0.763 0.779 0.764 0.763  
BLYP 0.734 0.751 0.751 0.748 0.748 0.747 0.747 0.746 0.748 0.747 0.746 0.746   0.768 0.747 0.745 0.766 0.746 0.745  
B1B95 0.728 0.745 0.745 0.742 0.742 0.742 0.742 0.741 0.743 0.742 0.741 0.741   0.760 0.742 0.741 0.759 0.741 0.741  
B3LYP 0.728 0.746 0.746 0.743 0.743 0.743 0.743 0.742   0.743 0.743 0.743 0.744 0.762 0.743 0.742   0.743 0.742 0.769
B3LYPultrafine 0.728 0.746 0.746 0.743 0.743 0.743   0.742 0.744 0.743 0.743 0.743   0.762 0.743 0.742 0.761 0.743 0.742  
B3PW91   0.747 0.747 0.743 0.743 0.743 0.743 0.744   0.743 0.744 0.744   0.761 0.744 0.743 0.760 0.744 0.743  
mPW1PW91   0.746   0.741 0.741 0.742 0.742 0.742 0.744 0.742 0.743 0.743   0.760 0.743 0.743 0.759 0.743 0.743  
M06-2X 0.722 0.742 0.742 0.737 0.737 0.737 0.737 0.738 0.740 0.737 0.738 0.738   0.755 0.739 0.737 0.755 0.739 0.737  
PBEPBE   0.754     0.750 0.750 0.750 0.750 0.752 0.750 0.751 0.751   0.769 0.751 0.750   0.751 0.750 0.776
PBEPBEultrafine 0.734 0.753 0.753 0.750 0.750 0.750 0.750 0.750 0.752 0.750 0.751 0.751   0.769 0.751 0.750 0.768 0.751 0.750  
PBE1PBE 0.728 0.747 0.747 0.743 0.744 0.744 0.744 0.744 0.746 0.744 0.745 0.745   0.762 0.745 0.745 0.761 0.745 0.745  
HSEh1PBE 0.728 0.747 0.747 0.743 0.743 0.744 0.744 0.744 0.746 0.744 0.745 0.745   0.762 0.745 0.744 0.761 0.745 0.744  
TPSSh         0.739   0.739               0.746          
Moller Plesset perturbation MP2   0.741 0.741 0.738 0.738 0.734 0.734 0.737 0.738 0.734 0.737 0.737 0.738 0.754 0.737 0.736 0.755 0.737 0.736 0.766
MP2=FULL 0.724 0.741 0.741 0.738 0.738 0.734 0.734     0.734 0.737 0.737     0.737 0.736 0.755 0.737 0.736  
MP3 0.730 0.745 0.745 0.742 0.742 0.735 0.735 0.742 0.740 0.735 0.739 0.740   0.758 0.739 0.739 0.758 0.740 0.739  
MP3=FULL         0.742   0.735                          
MP4 0.733 0.748 0.748 0.744 0.744 0.737 0.737 0.744 0.742 0.737 0.741 0.741   0.759 0.741 0.740 0.760 0.742 0.741  
B2PLYP         0.740                              
Configuration interaction CID 0.735 0.749 0.749 0.745 0.746 0.738 0.738 0.746 0.743 0.738 0.742 0.742   0.760 0.742 0.741 0.761 0.742 0.741  
CISD 0.735 0.750 0.749 0.746 0.746   0.738 0.746 0.743 0.738 0.742 0.743   0.761 0.743 0.742 0.761 0.743 0.742  
Quadratic configuration interaction QCISD 0.735 0.750 0.749 0.746 0.746 0.738 0.738 0.746 0.743 0.738 0.742 0.743   0.761 0.743 0.742 0.761 0.743 0.742  
QCISD(T) 0.735 0.750 0.750 0.746 0.746 0.738 0.738 0.746 0.743 0.738 0.742 0.743   0.761 0.743 0.742 0.762 0.743 0.742  
QCISD(TQ)                     dnf                  
Coupled Cluster CCD 0.735 0.749 0.749 0.745 0.746 0.738 0.738 0.746 0.743 0.738 0.742 0.742   0.760 0.742 0.741 0.761 0.742 0.741  
CCSD   0.749 0.749 0.746 0.746 0.738 0.738 0.746 0.743 0.738 0.742 0.743   0.761 0.743 0.742 0.761 0.743 0.742  
CCSD=FULL   0.749 0.749 0.746 0.746 0.738 0.738 0.746 0.743 0.738 0.742 0.743   0.761 0.743 0.742 0.761 0.743 0.742  
CCSD(T)   0.750 0.750 0.746 0.746 0.738 0.738 0.746   0.738 0.742 0.743   0.761 0.743 0.742 0.762 0.743 0.742  
CCSD(T)=FULL   0.750 0.750 0.746 0.746 0.738 0.738 0.747 0.743 0.738 0.742 0.743       0.742     0.742  

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 0.731 0.731 0.732 0.732 0.731 0.731
density functional LSDA 0.764 0.764 0.764 0.764 0.764 0.764
SVWN 0.764 0.764 0.764 0.764 0.764 0.764
BLYP 0.748 0.748 0.746 0.746 0.748 0.748
B1B95 0.743 0.743 0.741 0.741 0.742 0.742
B3LYP 0.743 0.743 0.742 0.742 0.743 0.743
B3LYPultrafine 0.743 0.743 0.742 0.742 0.743 0.743
B3PW91 0.744 0.744 0.743 0.743 0.744 0.744
mPW1PW91 0.742 0.742 0.742 0.742 0.742 0.742
M06-2X 0.738 0.738 0.738 0.738 0.738 0.738
PBEPBE 0.751 0.751 0.750 0.750 0.751 0.751
PBEPBEultrafine 0.751 0.751 0.750 0.750 0.751 0.751
PBE1PBE 0.744 0.744 0.744 0.744 0.744 0.744
HSEh1PBE 0.744 0.744 0.744 0.744 0.744 0.744
Moller Plesset perturbation MP2 0.738 0.738 0.737 0.737 0.738 0.738
MP2=FULL 0.738 0.738 0.737 0.737 0.738 0.738
MP3 0.743 0.743 0.742 0.742 0.743 0.743
MP4 0.745 0.745 0.744 0.744 0.745 0.745
Configuration interaction CID 0.746 0.746 0.746 0.746 0.746 0.746
CISD 0.747 0.747 0.746 0.746 0.747 0.747
Quadratic configuration interaction QCISD 0.747 0.747 0.746 0.746 0.747 0.747
QCISD(T) 0.747 0.747 0.747 0.747 0.747 0.747
QCISD(TQ) 0.767 0.767     0.767 0.767
Coupled Cluster CCD 0.746 0.746 0.746 0.746 0.746 0.746
CCSD 0.747 0.747 0.746 0.746 0.747 0.747
CCSD=FULL 0.747 0.747 0.746 0.746 0.747 0.747
CCSD(T) 0.747 0.747 0.747 0.747 0.747 0.747
CCSD(T)=FULL 0.747 0.747 0.747 0.747 0.747 0.747
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.