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

Geometry Comparison

CF3COOH (trifluoroacetic acid)


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

Experimental bond length is 1.546  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.553
PM3 1.568
PM6 1.547
composite G2 1.531
G3B3 1.552

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
hartree fock HF 1.592 1.510 1.510 1.514 1.531 1.531 1.536 1.532 1.533 1.536 1.542 1.529 1.538
density functional LSDA 1.627 1.511 1.511 1.510 1.527 1.527 1.533 1.528 1.528 1.529 1.536 1.528 1.531
SVWN   1.511     1.527 1.527 1.533 1.528 1.528 1.529   1.528 1.531
BLYP 1.674 1.543 1.543 1.540 1.557 1.557 1.565 1.560 1.561 1.560 1.567 1.559 1.562
B1B95 1.629 1.520 1.520 1.520 1.538 1.538 1.543 1.538 1.539 1.540 1.547 1.537 1.542
B3LYP 1.642 1.527 1.527 1.527 1.544 1.544 1.551 1.547 1.547 1.548 1.555 1.545 1.549
B3LYPultrafine         1.544             1.545 1.549
B3PW91 1.634 1.526 1.526 1.525 1.542 1.542 1.548 1.543 1.544 1.546 1.552 1.542 1.547
mPW1PW91 1.626 1.522 1.522 1.522 1.539 1.539 1.545 1.540 1.540 1.542 1.548 1.538 1.544
M06-2X 1.620 1.523 1.523 1.522 1.538 1.538 1.543 1.539 1.539 1.540 1.547 1.538 1.541
PBEPBE 1.652 1.536 1.536 1.532 1.550 1.550 1.557 1.552 1.552 1.553 1.560 1.550 1.555
PBEPBEultrafine         1.550             1.550 1.555
PBE1PBE 1.623 1.521 1.521 1.521 1.538 1.538 1.544 1.539 1.540 1.542 1.548 1.537 1.543
HSEh1PBE 1.624 1.520 1.520 1.520 1.538 1.538 1.544 1.539 1.539 1.541 1.548 1.537 1.543
Moller Plesset perturbation MP2 1.624 1.528 1.528 1.532 1.541 1.533 1.539 1.538 1.538 1.535 1.544 1.539 1.544
MP2=FULL 1.624 1.528 1.528 1.532 1.539 1.531 1.537 1.536 1.536 1.529 1.543 1.538 1.535
MP3         1.534                
MP4   1.539     1.537       1.544   1.549 1.545 1.543
MP4=FULL   1.539     1.535       1.542     1.543  
B2PLYP 1.631 1.524 1.524 1.526 1.537 1.537 1.544 1.541 1.541 1.541 1.547 1.540 1.543
B2PLYP=FULL 1.631 1.524 1.524 1.526 1.536 1.537 1.543 1.540 1.540 1.539 1.547 1.539 1.540
Configuration interaction CID   1.520 1.520 1.525 1.528     1.531          
CISD   1.520 1.520 1.525 1.528     1.531          
Quadratic configuration interaction QCISD   1.532 1.532 1.536 1.535 1.535 1.542 1.541 1.541 1.537 1.546 1.542 1.540
QCISD(T)         1.536           1.548 1.544 1.542
Coupled Cluster CCD   1.529 1.529 1.535 1.535 1.535 1.541 1.540 1.541 1.537 1.545 1.542 1.540
CCSD         1.535           1.546 1.541 1.540
CCSD=FULL                     1.545 1.540 1.531
CCSD(T)         1.536           1.548 1.543  
CCSD(T)=FULL         1.534           1.547 1.542  

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 1.547 1.554 1.542 1.551 1.532 1.532
density functional B3LYP 1.567 1.572 1.560 1.566 1.549 1.549
Moller Plesset perturbation MP2 1.574 1.561 1.565 1.556 1.559 1.559
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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