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Geometry Comparison

CP (Carbon monophosphide)


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

Experimental bond length is 1.562  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.404
PM6 1.493
composite G3 1.616
G3B3 1.565
CBS-Q 1.616

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1.613 1.679   1.683 1.616 1.616 1.617 1.606 1.606 1.606 1.598 1.618 1.622 1.608 1.601 1.623 1.608 1.601 1.602 1.607
ROHF   1.566 1.525   1.524 1.524 1.525 1.522         1.533 1.522            
density functional LSDA 1.549 1.602 1.565 1.605 1.567 1.567 1.567 1.560 1.560 1.560     1.574 1.558   1.574        
BLYP 1.563 1.618 1.581 1.623 1.586 1.583 1.584 1.577 1.577 1.575     1.589 1.574   1.590        
B1B95 1.539   1.559 1.601 1.558 1.560 1.560 1.555 1.555 1.555     1.567 1.553   1.566        
B3LYP 1.669 1.603 1.564 1.606 1.565 1.565 1.566 1.560   1.558 1.552 1.563 1.572 1.558 1.554 1.573 1.558 1.554 1.553  
B3LYPultrafine         1.565                       1.562      
B3PW91     1.563   1.563 1.563 1.563 1.557   1.557     1.570 1.556   1.571        
mPW1PW91   1.599   1.602 1.560 1.560 1.560 1.554 1.554 1.553     1.567 1.554   1.568        
M06-2X     1.551   1.551           1.541                  
PBEPBE   1.615     1.579 1.579 1.579 1.573 1.573 1.572 1.566   1.585 1.571     1.571   1.567  
PBEPBEultrafine         1.579                              
PBE1PBE         1.560                              
HSEh1PBE   1.600     1.561   1.561             1.555            
TPSSh         1.571   1.571     1.565       1.565            
wB97X-D     1.558   1.559   1.560   1.554     1.558 1.560 1.555     1.555      
B97D3   1.617     1.581   1.581   1.576   1.570 1.576   1.575     1.570     1.570
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   1.609 1.541 1.617 1.764 1.531 1.531 1.775 1.523 1.657   1.530 1.544 1.518 1.507 1.545 1.517 1.507 1.512  
MP2=FULL   1.609     1.530 1.530 1.529 1.522         1.543   1.502 1.544     1.506  
MP3         1.539   1.680                          
MP3=FULL         1.678   1.705                          
MP4         1.536     1.531           1.527            
B2PLYP         1.552                 1.540            
B2PLYP=FULLultrafine         1.552               1.561 1.547     1.547      
Configuration interaction CID         1.550     1.543                        
CISD         1.559                              
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.628     1.571   1.572 1.567 1.567       1.585 1.565         1.560  
QCISD(T)               1.573                        
Coupled Cluster CCD         1.544     1.537                        
CCSD               1.566                        
CCSD(T)   1.629     1.575 1.575 1.576 1.571 1.571   1.562     1.570         1.565  
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 cc-pV(T+d)Z 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 1.696 1.644 1.695 1.633   1.673     1.538
density functional B1B95 1.624                
B3LYP 1.624 1.588 1.622 1.581   1.602     1.558
PBEPBE                 1.571
Moller Plesset perturbation MP2 1.645 1.567 1.633 1.548   1.611     1.775
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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