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Geometry Comparison

NS (Mononitrogen monosulfide)


distance is atom 1 (S) to atom 2 (N)

Experimental bond length is 1.497  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.435
PM3 1.479
PM6 1.456
composite G2 1.526
G3 1.557
G3B3 1.511
G3MP2 1.557
G4 1.513
CBS-Q 1.556

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.533 1.598 1.535 1.596 1.557 1.526 1.525 1.523 1.553 1.532 1.539 1.563 1.530 1.536 1.531 1.529 1.473 1.530 1.541 1.541 1.523 1.562 1.516 1.523 1.535
ROHF   1.574 1.494 1.571 1.480 1.480 1.478 1.476 1.476     1.481 1.487 1.470 1.462 1.487 1.468 1.461 1.473   1.460 1.485 1.462 1.461  
density functional LSDA dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf   dnf dnf dnf   dnf dnf   1.507   1.489 1.519 dnf 1.490  
BLYP 1.608 1.588 1.535 1.586 1.537 1.526 1.523 1.521 1.537 1.522   1.534 1.532 1.521   1.543 1.519   1.529   1.511 1.541 1.514 1.512  
B1B95 1.571   1.516 1.573 1.503 1.506 1.503 1.502 1.502 1.492   1.502 1.512 1.492   1.509 1.502   1.496 1.498 1.483 1.508 1.491 1.483  
B3LYP 1.584 1.576 1.520 1.574 1.515 1.511 1.509 1.507 1.519 1.501 1.504 1.513 1.522 1.501 1.494 1.514 1.499 1.503 1.507 1.506 1.491 1.519 1.498 1.492  
B3LYPultrafine   1.607     1.515 1.515 1.511 1.509       1.513 1.522 1.501   1.518 1.511   1.507   1.491 1.519 1.494 1.492  
B3PW91 1.580 1.574 1.517 1.572 1.508 1.508 1.505 1.503 1.515 1.509   1.509 1.514 1.498   1.522 1.507   1.503   1.488 1.514 1.495 1.489  
mPW1PW91 1.521 1.572 1.535 1.588 1.505 1.505 1.502 1.500 1.511 1.505   1.505 1.510 1.495   1.518 1.492   1.498   1.484 1.510 1.487 1.485  
M06-2X 1.563 1.590 1.513 1.588 1.499 1.499 1.496 1.495 1.495 1.487 1.480 1.498 1.506 1.488   1.504 1.487   1.493   1.480 1.504 1.487 1.481  
PBEPBE 1.599 1.620 1.543 1.623 1.529 1.535 1.532 1.531 1.531 1.516 1.501 1.527 1.533 1.515   1.532 1.513   1.521   1.505 1.533 1.509 1.506  
PBEPBEultrafine   1.623     1.535 1.529 1.525 1.523       1.527 1.536 1.515   1.532 1.513   1.521   1.505 1.533 1.509 1.506  
PBE1PBE 1.575   1.519 1.597 1.506 1.506 1.503 1.501 1.501 1.494   1.505 1.513 1.494   1.511 1.493   1.499   1.485 1.511 1.487 1.486  
HSEh1PBE 1.576 1.599 1.520 1.598 1.507 1.507 1.504 1.501 1.501 1.494   1.506 1.514 1.494   1.511 1.493   1.499   1.485 1.511 1.488 1.486  
TPSSh 1.587 1.614 1.533 1.611 1.525 1.518 1.523 1.513 1.513 1.516   1.517 1.526 1.515 1.498 1.523 1.503 1.498 1.511   1.496 1.523 1.498 1.497  
wB97X-D 1.573 1.592 1.523 1.590 1.511 1.503 1.499 1.497 1.508 1.491   1.501 1.510 1.502 1.484 1.507 1.501 1.483 1.495   1.481 1.507 1.484 1.482  
B97D3   1.607     1.535   1.532   1.531   1.516 1.526   1.524     1.511   1.520   1.503 1.532   1.504 1.511
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.588 1.546 1.478 1.546 1.524 1.465 1.462 1.519 1.490 1.514   1.436 1.472 1.423 1.508 1.470 1.512 1.507 1.527 1.477 1.508 1.535 1.453 1.508  
MP2=FULL 1.590 1.546 1.456 1.629 1.435 1.464 1.461 1.523 1.489 1.510   1.526 1.500 1.420 1.506 1.534 1.508 1.505 1.527 1.474 1.505 1.535 1.451 1.506  
ROMP2 1.587   1.523 1.619 1.503 1.503 1.498 1.496 1.496 1.488   1.501 1.513 1.487   1.508     1.498   1.478 1.510 1.481 1.478  
MP3         1.509   1.511         1.514 1.525 1.503         1.515   1.496 1.522 1.498 1.496  
MP3=FULL   dnf dnf dnf 1.510 1.513 1.507 1.511 1.511 1.501   1.513 1.524 1.500   1.522 1.498   1.515   1.493 1.522 1.496 1.495  
MP4   1.620     1.462     1.453 1.537     1.543 1.553 1.529   1.552 1.527   1.540   1.521 1.551 1.523 1.521  
MP4=FULL   1.620     1.541       1.537       1.552 1.526   1.550 1.523   1.539   1.516 1.550 1.521 1.519  
B2PLYP 1.543 1.570 1.516 1.566 1.505 1.505 1.503 1.501 1.501 1.495   1.504 1.512 1.496   1.511 1.494   1.502   1.489 1.511 1.489 1.489  
B2PLYP=FULL 1.543 1.571 1.516 1.566 1.490 1.505 1.486 1.501 1.501 1.495   1.504 1.512 1.495   1.510 1.493   1.501   1.487 1.510 1.490 1.488  
B2PLYP=FULLultrafine 1.543 1.570 1.516 1.566 1.505 1.505 1.503 1.501 1.501 1.495   1.504 1.512 1.495   1.510 1.493   1.501   1.487 1.510 1.490 1.488  
Configuration interaction CID   1.654 dnf dnf 1.487     1.482                     1.511   1.491 1.518 1.492 1.490  
CISD   dnf dnf dnf 1.495     1.508                     1.510   1.491 1.519 1.492 1.490  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.594 1.540 1.647 1.532 1.524 1.521 1.509 1.515 1.507   1.523 1.506 1.507   1.533 1.506   1.518   1.498 1.531 1.500 1.498  
QCISD(T)         1.526     1.518       1.531 1.542 1.516   1.542 1.515   1.526   1.508 1.539 1.505 1.508  
QCISD(T)=FULL         1.528   1.526           1.540 1.512 1.503 1.540 1.510 1.502 1.525   1.501 1.538 1.506 1.505  
QCISD(TQ)         1.525   1.522           1.537 1.513 1.502 1.538 1.512 1.502              
QCISD(TQ)=FULL         1.524   1.521           1.536 1.508 1.499 1.536 1.506 dnf              
Coupled Cluster CCD   1.643 1.485 dnf 1.515 1.517 1.513 1.477 1.513 1.505   1.516 1.527 1.504   1.525 1.502   1.517 1.495 1.497 1.525 1.468 1.497  
CCSD         1.524     1.508   1.502   1.516 1.527 1.502 1.492 1.527 1.501 1.492 1.513   1.494 1.525 1.495 1.494  
CCSD=FULL         1.515         1.510   1.516 1.526 1.498 1.489 1.525 1.496 1.489 1.511   1.488 1.523 1.494 1.491  
CCSD(T)         1.524 1.523   1.515     1.497 1.528 1.539 1.508 1.504 1.540 1.514 1.504 1.524 1.501 1.506 1.537 1.501 1.506  
CCSD(T)=FULL         1.525             1.528 1.536 1.508 1.501 1.535 1.505 1.501 1.523 1.500 1.501 1.536 1.498 1.503  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ 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 1.601 1.534 1.599 1.532   1.588     1.475
density functional B1B95 1.585 1.520              
B3LYP 1.584 1.520 1.580 1.519 dnf 1.567     1.506
PBEPBE                 1.518
wB97X-D 1.604 1.514 1.598 1.511 1.594 1.578      
Moller Plesset perturbation MP2 1.556 1.476 1.550 1.472   1.540     1.506
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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