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Geometry Comparison

PF5 (Phosphorus pentafluoride)


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

Experimental bond length is 1.534  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.535
PM3 1.528
PM6 1.532
composite G2 1.535
G3 1.535
G3B3 1.569
G3MP2 1.535
G4 1.549
molecular mechanics DREIDING 1.491

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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.612 1.580 1.538 1.633 1.535 1.535 1.535 1.530 1.530 1.516 1.511 1.532 1.557 1.518 1.514 1.549 1.519 1.513 1.512 1.513 1.548 1.519
density functional LSDA 1.677 1.630 1.574 1.667 1.562 1.562 1.567 1.562 1.562 1.542     1.587 1.552   1.584            
BLYP 1.706 1.639 1.583 1.700 1.591 1.591 1.598 1.593 1.593 1.571 1.572 1.600 1.616 1.581   1.615 1.582   1.571 1.573 1.613 1.582
B1B95 1.662 1.554 1.554 1.661 1.558 1.558 1.561 1.556 1.556 1.540 1.538 1.561 1.581 1.546   1.577 1.547   1.538 1.539 dnf 1.547
B3LYP 1.675 1.617 1.565 1.675 1.569 1.569 1.573 1.569 1.569 1.550 1.549 1.575 1.593 1.558 1.552 1.590 1.558 1.551 1.549 1.550 1.588 1.558
B3LYPultrafine   1.617     1.569 1.569 1.573 1.569   1.550 1.549 1.575 1.593 1.558   1.590 1.558   1.549 1.550 1.588 1.558
B3PW91 1.673 1.615 1.562 1.672 1.566 1.566   1.564 1.564 1.547 1.545 1.570 1.590 1.554   1.586 1.554   1.545 1.546 1.584 1.554
mPW1PW91 1.666 1.610 1.558 1.666 1.562 1.562 1.565 1.560 1.560 1.543 1.540 1.565 1.585 1.549   1.581 1.550   1.541 1.542 1.579 1.550
M06-2X 1.646 1.599 1.552 1.654 1.556 1.556 1.558 1.554 1.554 1.538 1.536 1.558 1.578 1.544   1.574 1.545   1.537 1.537 1.573 1.545
PBEPBE 1.698 1.634 1.578 1.694 1.585 1.585 1.591 1.585 1.585 1.566 1.565 1.592 1.610 1.575   1.608 1.576   1.565 1.566 1.606 1.575
PBEPBEultrafine   1.634     1.585 1.585 1.591 1.585   1.566 1.565 1.592 1.610 1.575   1.608 1.576   1.565 1.566 1.606 1.575
PBE1PBE 1.665 1.558 1.558 1.666 1.562 1.562 1.565 1.560 1.560 1.543 1.541 1.565 1.586 1.550   1.581 1.550   1.541 1.542 1.580 1.550
HSEh1PBE 1.666 1.611 1.559 1.667 1.563 1.563 1.566 1.561 1.561 1.544 1.542 1.566 1.586 1.550   1.582 1.551   1.542 1.543 1.581 1.551
TPSSh 1.682 1.620 1.567 1.677 1.571 1.571 1.575 1.569 1.569 1.553 1.550 1.575 1.595 1.559 1.553 1.591 1.560 1.553 1.550 1.551 1.590 1.559
wB97X-D 1.666 1.611 1.560 1.666 1.563 1.563 1.566 1.561 1.561 1.544 1.542 1.566 1.587 1.550 1.544 1.582 1.551 1.544 1.542 1.543 1.581 1.550
B97D3 1.698 1.634 1.577 1.692 1.581 1.581 1.586 1.580 1.580 1.562 1.559 1.587 1.606 1.569 1.563 1.603 1.570 1.562 1.559 1.560 1.601 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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.644 1.607 1.560 1.677 1.569 1.569 1.573 1.559 1.559 1.545 1.542 1.566 1.589 1.549 1.542 1.589 1.551 1.543 1.541 1.542 1.587 1.550
MP2=FULL 1.643 1.607 1.559 1.676 1.566 1.566 1.570 1.558 1.558 1.541 1.539 1.565 1.588 1.546 1.539 1.586 1.547 1.538 1.538 1.539 1.584 1.545
MP3         1.560   1.560                       1.530 1.531    
MP3=FULL         1.557   1.559                       1.527 1.528    
MP4                                     1.543 1.544    
MP4=FULL                                     1.540 1.541    
B2PLYP 1.660 1.610 1.561 1.673 1.567 1.567 1.571 1.563 1.563 1.546 1.544 1.570 1.590 1.552   1.587 1.554   1.544 1.545 1.586 1.553
B2PLYP=FULL 1.660 1.610 1.560 1.673 1.566 1.566 1.570 1.563 1.563 1.545 1.543 1.569 1.589 1.551   1.587 1.552   1.543 1.544 1.585 1.552
B2PLYP=FULLultrafine 1.660 1.610 1.560 1.673 1.566 1.566 1.570 1.563 1.563 1.545 1.543 1.569 1.589 1.551   1.587 1.552   1.543 1.544 1.585 1.552
Configuration interaction CID                                     1.519 1.519    
CISD                                     1.519 1.520    
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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.595     1.565       1.555                   1.535 1.536    
QCISD(T)                                     1.540 1.540    
QCISD(T)=FULL                                     1.536 1.537    
Coupled Cluster CCD         1.562                           1.532 1.533    
CCSD         1.564 1.564 1.567 1.553 1.553 1.539 1.534 1.559 1.584 1.541 1.534 1.582 1.543 dnf 1.534 1.534 1.580 1.542
CCSD=FULL         1.561         1.534 1.531 1.558 1.583 1.538 1.531 1.579 1.539 dnf 1.530 1.532 1.577 dnf
CCSD(T)         1.567 1.567 1.571 1.558         1.589 1.546         1.539 1.539    
CCSD(T)=FULL                                     1.535 1.537    
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 cc-pCVTZ daug-cc-pVDZ 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 1.648 1.544 1.644 1.544 1.633 1.625     1.513
density functional BLYP                 1.572
B1B95 1.688 1.577             1.539
B3LYP 1.701 1.584 1.697 1.584 1.682 1.673     1.550
B3LYPultrafine                 1.550
B3PW91                 1.546
mPW1PW91                 1.542
M06-2X                 1.537
PBEPBE                 1.566
PBEPBEultrafine                 1.566
PBE1PBE                 1.542
HSEh1PBE                 1.543
TPSSh                 1.551
wB97X-D 1.690 1.579 1.686 1.580 1.673 1.663     1.543
B97D3                 1.560
Moller Plesset perturbation MP2 1.714 1.584 1.707 1.584 1.690 1.681     1.542
MP2=FULL                 1.540
B2PLYP                 1.545
B2PLYP=FULL                 1.544
B2PLYP=FULLultrafine                 1.544
Coupled Cluster CCSD                 1.535
CCSD=FULL                 1.532
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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