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Geometry Comparison

NH2SH (Thiohydroxylamine)


distance is atom 2 (S) to atom 3 (H)

Experimental bond length is 1.351  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.338
PM3 1.315
PM6 1.349
composite G2 1.335
G3 1.335
G3B3 1.367
G4 1.361
CBS-Q 1.335

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.340 1.350 1.336 1.354 1.335 1.336 1.335 1.340 1.339 1.336 1.334 1.342 1.348 1.338 1.328 1.346 1.337 1.328 1.339 1.330
density functional BLYP 1.391 1.424 1.393 dnf 1.385 1.382 1.379 1.388 1.381 1.376 1.368 1.380 1.390 1.373   1.383 1.371   1.372 1.360
B1B95 1.368 1.363 1.363 1.377 1.359 1.359 1.356 1.363 1.359 1.355 1.350 1.359 1.367 1.354   1.363 1.353   1.354 1.344
B3LYP 1.376 1.403 1.371 1.384 1.367 1.365 1.364 1.371 1.366 1.361 1.355 1.366 1.375 1.359 1.347 1.369 1.358 1.347 1.360 1.349
B3LYPultrafine   1.404     1.367 1.365 1.364 1.371   1.361 1.355 1.366 1.375 1.359   1.369 1.358   1.360 1.349
B3PW91 1.373 1.376 1.369 1.382 1.365 1.363 1.362 1.369 1.364 1.360 1.355 1.365 1.372 1.359   1.368 1.358   1.359 1.349
mPW1PW91 1.369 1.372 1.365 1.379 1.361 1.359 1.358 1.365 1.361 1.356 1.353 1.362 1.369 1.356   1.365 1.355   1.357 1.347
M06-2X 1.361 1.368 1.360 1.376 1.357 1.356 1.355 1.359 1.355 1.353 1.348 1.356 1.366 1.351   1.361 1.350   1.353 1.342
PBEPBE 1.386 1.425 1.389 1.395 1.382 1.379 1.376 1.387 1.379 1.374 1.369 1.379 1.387 1.373   1.381 1.371   1.371 1.361
PBEPBEultrafine   1.425     1.382 1.379 1.376 1.387   1.374 1.369 1.379 1.388 1.373   1.381 1.371   1.371 1.361
PBE1PBE 1.369 1.366 1.366 1.380 1.362 1.362 1.359 1.367 1.363 1.358 1.354 1.363 1.370 1.358   1.366 1.357   1.358 1.348
HSEh1PBE 1.370 1.374 1.367 1.381 1.363 1.361 1.360 1.367 1.363 1.358 1.354 1.364 1.371 1.358   1.367 1.357   1.358 1.348
TPSSh 1.373 1.401 1.371 1.377 1.364 1.362 1.360 1.369 1.364 1.359 1.356 1.365 1.373 1.359 1.347 1.369 1.358 1.346 1.359 1.348
wB97X-D 1.368 1.371 1.361 1.377 1.358 1.357 1.356 1.362 1.358 1.354 1.350 1.359 1.367 1.353 1.343 1.363 1.352 1.343 1.355 1.345
B97D3 1.385 1.414 1.382 1.387 1.374 1.371 1.369 1.378 1.371 1.366 1.360 1.371 1.380 1.365 1.352 1.374 1.363 1.352 1.364 1.353
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.360 1.390 1.355 1.393 1.353 1.342 1.342 1.356 1.346 1.347 1.344 1.349 1.359 1.346 1.336 1.359 1.346 1.337 1.351 1.338
MP2=FULL 1.360 1.390 1.355 dnf 1.353 1.341 1.341 1.356 1.346 1.345 1.343 1.349 1.358 1.343 1.334 1.358 1.342 1.334 1.349 1.335
MP3         1.355   1.342       1.345 1.349 1.360 1.347            
MP3=FULL   1.394 1.357 1.398 1.355 1.341 1.341 1.359 1.345 1.345 1.344 1.349 1.358 1.343   1.359 1.343      
MP4   1.377     1.348       1.340   1.341 1.343 1.354 1.342   1.356 1.343      
MP4=FULL   1.377     1.348       1.339   1.340   1.352 1.339   1.354 1.339      
B2PLYP 1.367 1.395 1.362 1.378 1.359 1.354 1.353 1.363 1.356 1.354 1.349 1.357 1.367 1.353   1.363 1.352   1.355 1.343
B2PLYP=FULL 1.367 1.395 1.362 1.378 1.359 1.354 1.353 1.363 1.356 1.353 1.349 1.357 1.366 1.352   1.363 1.351   1.354 1.342
B2PLYP=FULLultrafine 1.367 1.395 1.362 1.378 1.359 1.354 1.353 1.363 1.356 1.353 1.349 1.357 1.366 1.352   1.363 1.351   1.354 1.342
Configuration interaction CID   1.390 1.354 1.393 1.350     1.353     1.339   1.356 1.341         1.347 1.334
CISD   1.392 1.355 1.395 1.351     1.354     1.339   1.357 1.341         1.348 1.334
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.403 1.363 1.406 1.360 1.346 1.345 1.364 1.349 1.350 1.347 1.352 1.363 1.349   1.363 1.349   1.355 1.342
QCISD(T)         1.350     1.354     1.342 1.344 1.355 1.343   1.357 1.344   1.357 1.344
QCISD(T)=FULL         1.350   1.336       1.341   1.354 1.340   1.356 1.340      
Coupled Cluster CCD   1.400 1.360 1.403 1.358 1.344 1.344 1.362 1.347 1.348 1.346 1.351 1.362 1.348   1.362 1.348      
CCSD         1.359 1.346 1.345 1.363 1.349 1.350 1.347 1.352 1.363 1.349 1.339 1.363 1.349 1.339 1.355 1.341
CCSD=FULL         1.359         1.348 1.346 1.352 1.361 1.346   1.361 1.344      
CCSD(T)         1.349 1.337 1.337 1.354 1.341 1.343 1.342 1.344 1.355 1.343 1.342 1.357 1.344 1.342 1.357 1.344
CCSD(T)=FULL         1.350           1.341 1.345 1.354 1.340 1.340 1.356 1.340 1.340    
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 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 1.361 1.346 1.366 1.345 1.355 1.354     1.335
density functional BLYP                 1.369
B1B95                 1.351
B3LYP 1.395 1.378 1.397 1.376 1.389 1.383     1.356
B3LYPultrafine                 1.356
B3PW91                 1.356
mPW1PW91                 1.353
M06-2X                 1.348
PBEPBE                 1.370
PBEPBEultrafine                 1.370
PBE1PBE                 1.355
HSEh1PBE                 1.355
TPSSh                 1.356
wB97X-D 1.389 1.370 1.392 1.369 1.383 1.376     1.350
B97D3                 1.361
Moller Plesset perturbation MP2 1.385 1.364 1.404 1.362 1.374 1.372     1.342
MP2=FULL                 1.340
MP3                 1.343
MP3=FULL                 1.341
MP4                 1.338
MP4=FULL                 1.336
B2PLYP                 1.349
B2PLYP=FULL                 1.348
B2PLYP=FULLultrafine                 1.348
Configuration interaction CID                 1.337
CISD                 1.338
Quadratic configuration interaction QCISD                 1.345
QCISD(T)                 1.339
QCISD(T)=FULL                 1.337
Coupled Cluster CCD                 1.344
CCSD                 1.345
CCSD=FULL                 1.342
CCSD(T)                 1.339
CCSD(T)=FULL                 1.337
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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