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

Geometry Comparison

CSe (Carbon monoselenide)


distance is atom 1 (C) to atom 2 (Se)

Experimental bond length is 1.676  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.591
PM6 1.649
composite G2 1.652
G3B3 1.695
G4 1.688

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.648 1.697 1.674 1.685 1.652 1.652 1.645 1.655 1.655 1.653 1.653 1.659 1.656 1.661  
density functional LSDA 1.686 1.722 1.702 1.712 1.677 1.677 1.667 1.676 1.676     1.685 1.674 1.682  
SVWN   1.722     1.677   1.667                
BLYP 1.705 1.748 1.727 1.738 1.701 1.701 1.691 1.703 1.703 1.700   1.710 1.700 1.707  
B1B95 1.680 1.718 1.696 1.706 1.671 1.671 1.663 1.674 1.674 1.672   1.679 1.672 1.678  
B3LYP 1.685 1.726 1.705 1.715 1.680 1.680 1.671 1.682 1.682 1.680 1.679 1.688 1.680 1.687  
B3LYPultrafine                             1.685
B3PW91 1.684 1.723 1.701 1.711 1.676 1.676 1.667 1.678 1.678 1.676   1.684 1.676 1.683  
mPW1PW91 1.680 1.719 1.697 1.707 1.672 1.672 1.663 1.674 1.674 1.672   1.680 1.673 1.679  
M06-2X         1.669                    
PBEPBE 1.701 1.744 1.721 1.731 1.694 1.694 1.684 1.696 1.696 1.693   1.702 1.694 1.700  
PBE1PBE         1.672                    
HSEh1PBE         1.674                    
TPSSh         1.689   1.678           1.688    
Moller Plesset perturbation MP2 1.704 1.745 1.720 1.729 1.686 1.686 1.677 1.687 1.687 1.683 1.677 1.694 1.679 1.695  
MP2=FULL 1.704 1.745 1.720 1.728 1.683 1.683 1.674 1.682 1.682 1.673   1.693 1.673    
MP3             1.674                
MP3=FULL         1.670   1.659                
MP4 1.835 1.837     1.726                    
B2PLYP         1.688               1.693    
Configuration interaction CID 1.675 1.717 1.695 1.706 1.666     1.667 1.667            
CISD 1.689 1.730 1.701 1.717 1.673     1.673 1.673            
Quadratic configuration interaction QCISD 1.713 1.761 1.722 1.747 1.692 1.692 1.683 1.694 1.694 1.688          
QCISD(T) 1.716       1.699   1.689 1.702       1.708 1.694 1.710  
Coupled Cluster CCD 1.680 1.724 1.702 1.712 1.673 1.673 1.665 1.674 1.674 1.671          
CCSD 1.691       1.680   1.672 1.682       1.689 1.675 1.691  
CCSD(T) 1.711       1.695   1.685 1.697       1.705 1.690 1.706  
CCSD(T)=FULL                       1.703 1.684    

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 1.704   1.703   1.705 1.696
density functional B3LYP 1.744   1.741   1.739 1.731
Moller Plesset perturbation MP2 1.759   1.755   1.754 1.747
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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