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

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
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
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      
SVWN   1.602     1.567   1.567                        
BLYP 1.563 1.618 1.581 1.623 1.583 1.583 1.584 1.577 1.577 1.575     1.589 1.574   1.590      
B1B95 1.539 1.598 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                            
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         1.561                            
TPSSh         1.571   1.571             1.565          
Moller Plesset perturbation MP2   1.609 1.541 1.617 1.531 1.531 1.531 1.523 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          
Configuration interaction CID         1.550     1.543                      
CISD         1.559                            
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

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 1.696 1.644 1.695 1.633   1.673
density functional B1B95 1.624          
B3LYP 1.624 1.588 1.622 1.581   1.602
Moller Plesset perturbation MP2 1.645 1.567 1.633 1.548   1.611
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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