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

Geometry Comparison

OCSe (Carbonyl selenide)


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

Experimental bond length is 1.709  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.645
PM6 1.699
composite G2 1.714
G3B3 1.730
G4 1.721

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
hartree fock HF 1.663 1.767 1.727 1.743 1.714 1.714 1.705 1.729 1.729   1.727 1.728 1.732 1.730 1.728 1.733  
density functional LSDA 1.647 1.719 1.702 1.705 1.691 1.691 1.681 1.699 1.699 1.681     1.705 1.698   1.704  
SVWN   1.719     1.691   1.681                    
BLYP 1.673 1.750 1.733 1.737 1.719 1.719 1.710 1.732 1.732 1.709     1.736 1.729      
B1B95 1.658 1.732 1.710 1.715   1.697 1.688 1.708 1.708 1.689     1.712 1.706   1.710  
B3LYP 1.663 1.741 1.720 1.725 1.708 1.708 1.698 1.719 1.719 1.698   1.716 1.723 1.718   1.723 1.717
B3LYPultrafine                                 1.723
B3PW91 1.660 1.735 1.714 1.718 1.701 1.701 1.691 1.711 1.711 1.692     1.715 1.710      
mPW1PW91 1.657 1.734 1.711 1.716 1.698 1.698 1.689 1.709 1.709 1.690     1.712 1.708      
M06-2X         1.704                        
PBEPBE 1.666 1.741 1.723 1.725 1.709 1.709 1.699 1.720 1.720       1.723 1.718   1.723 1.717
PBE1PBE         1.698                        
HSEh1PBE         1.699                        
TPSSh         1.707   1.696             1.718      
Moller Plesset perturbation MP2 1.678 1.746 1.727 1.730 1.709 1.704 1.694 1.713 1.713 1.693   1.704 1.715 1.705   1.717  
MP2=FULL 1.677 1.746 1.726 1.729 1.703 1.700 1.691 1.708 1.708 1.679     1.714 1.696   1.715  
MP3             1.715                    
MP3=FULL         1.710   1.698                    
MP4         1.717                 1.717      
B2PLYP         1.708                 1.720      
Configuration interaction CID         1.708                        
CISD         1.709                        
Quadratic configuration interaction QCISD 1.684 1.766 1.740 1.750 1.717 1.717   1.730 1.730 1.706     1.732        
QCISD(T)         1.718                 1.719      
Coupled Cluster CCD 1.678 1.758 1.735 1.740 1.712 1.712   1.723 1.723 1.701     1.726        
CCSD         1.715                        
CCSD(T)         1.717                 1.718      

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 1.776   1.773   1.765 1.757
density functional B1B95 1.746          
B3LYP 1.753   1.751   1.742 1.735
Moller Plesset perturbation MP2 1.756   1.752   1.746 1.741
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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