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Geometry Comparison

C3F6 (hexafluoropropene)


distance is atom 1 (C) to atom 4 (F)

Experimental bond length is 1.329  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.338
PM3 1.324
PM6 1.314
composite G2 1.293
G3 1.293
G3B3 1.317
G4 1.308
CBS-Q 1.289

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1.349 1.324 1.324 1.332 1.293 1.293 1.293 1.287 1.287 1.284 1.282 1.286 1.291 1.285 1.294 1.284  
density functional LSDA 1.361 1.334 1.334 1.343 1.306 1.306 1.308 1.303 1.303 1.297 1.299 1.302 1.306 1.301 1.309 1.301  
BLYP 1.390 1.361 1.361 1.371 1.334 1.334 1.337 1.331 1.331 1.323 1.327 1.331 1.334 1.329 1.337 1.330  
B1B95 1.364 1.338 1.338 1.346 1.308 1.308 1.309 1.304 1.304 1.299 1.300 1.303 1.307 1.302 1.310 1.302  
B3LYP 1.373 1.345 1.345 1.355 1.317 1.317 1.319 1.314 1.314 1.308 1.309 1.313 1.317 1.312 1.320 1.312  
B3LYPultrafine   1.345     1.317 1.317 1.319 1.314   1.308 1.309 1.313 1.317 1.312 1.320 1.312  
B3PW91 1.369 1.343 1.343 1.351 1.313 1.313 1.314 1.309 1.309 1.304 1.305 1.308 1.312 1.307 1.315 1.307  
mPW1PW91 1.365 1.339 1.339 1.347 1.310 1.310 1.311 1.305 1.305 1.301 1.301 1.305 1.308 1.304 1.311 1.304  
M06-2X dnf 1.340 1.340 1.346 1.310 1.310 1.310 1.305 1.305 dnf 1.302 1.305 1.308 1.305 1.311 1.304  
PBEPBE 1.380 1.355 1.355 1.364 1.326 1.326 1.328 1.323 1.323 1.317 1.319 1.323 1.326 1.321 1.329 1.321  
PBEPBEultrafine   1.355     1.326 1.326 1.328 1.323   1.317 1.319 1.323 1.326 1.321 1.329 1.322  
PBE1PBE 1.364 1.339 1.339 1.347 1.309 1.309 1.310 1.305 1.305 1.301 1.301 1.305 1.308 1.304 1.311 1.304  
HSEh1PBE 1.365 1.339 1.339 1.348 1.310 1.310 1.311 1.306 1.306 1.301 1.302 1.305 1.309 1.304 1.312 1.304  
TPSSh 1.375 1.350 1.350 1.358 1.320 1.320 1.321 1.315 1.315 1.311 1.311 1.315 1.319 1.314 1.322 1.314  
wB97X-D 1.368 1.340 1.340 1.348 1.310 1.310 1.311 1.306 1.306 1.301 1.302 1.305 1.309 1.304 1.312 1.304  
B97D3 1.382 1.355 1.355 1.363 1.325 1.325 1.327 1.321 1.321 1.316 1.317 1.321 1.324 1.320 1.328 1.320 1.320
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.368 1.354 1.354 1.372 1.322 1.322 1.324 1.310 1.310 1.304 1.305 1.311 1.316 1.308 1.325 1.309  
MP2=FULL 1.368 1.354 1.354 1.372 1.320 1.320 1.323 1.309 1.309 1.300 1.303 1.310 1.315 1.305 1.324 1.305  
MP3         1.317   1.319       1.299 1.305 1.311 1.302      
MP3=FULL   1.350 1.350 1.366 1.316 1.316 1.317 1.304 1.304 1.296 1.297 1.304 1.311 1.299 1.318 dnf  
MP4   1.360     1.326       1.316   dnf 1.317 1.321 dnf 1.331 dnf  
MP4=FULL   1.360     1.325       1.315   dnf   1.321 dnf 1.330 dnf  
B2PLYP 1.369 1.347 1.347 1.360 1.318 1.318 1.320 1.312 1.312 1.306 1.307 1.312 1.315 1.310 1.320 1.310  
B2PLYP=FULL 1.369 1.347 1.347 1.359 1.317 1.317 1.319 1.311 1.311 1.305 1.307 1.311 1.315 1.309 1.320 1.309  
B2PLYP=FULLultrafine 1.369 1.347 1.347 1.359 1.317 1.317 1.319 1.311 1.311 1.305 1.307 1.311 1.315 1.309 1.320 1.309  
Configuration interaction CID   1.338 1.338 1.350 1.303     1.292     1.284   1.298 1.287      
CISD   1.338 1.338 1.350 1.303     1.292     1.284   1.298 1.287      
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.356 1.356 1.373 1.322 1.322 1.324 1.310 1.310 1.304 1.304 1.311 1.316 1.306 1.325 dnf  
QCISD(T)         1.324     1.314     dnf 1.314 1.319 dnf 1.329 dnf  
QCISD(T)=FULL         1.323   1.325       dnf   1.319 dnf 1.327 dnf  
Coupled Cluster CCD   1.353 1.353 1.369 1.319 1.319 1.321 1.308 1.308 1.301 dnf 1.308 1.314 1.304 dnf dnf  
CCSD         1.320 1.320 1.322 1.309 1.309 1.302 1.302 1.309 1.315 1.305 1.323 dnf  
CCSD=FULL         1.319         1.298 1.300 1.308 1.314 1.302 1.322 dnf  
CCSD(T)         1.324 1.324 1.326 1.313 1.313 1.306 dnf 1.314 1.319 dnf dnf    
CCSD(T)=FULL         1.322           dnf 1.313 1.318 dnf 1.327 dnf  
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 aug-cc-pVDZ aug-cc-pVTZ 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 1.338 1.298 1.336 1.298 1.333 1.333     1.285
density functional LSDA                 1.301
BLYP                 1.329
B1B95                 1.302
B3LYP 1.367 1.326 1.366 1.326 1.359 1.359     1.312
B3LYPultrafine                 1.312
B3PW91                 1.307
mPW1PW91                 1.304
M06-2X                 1.304
PBEPBE                 1.321
PBEPBEultrafine                 1.321
PBE1PBE                 1.303
HSEh1PBE                 1.304
TPSSh                 1.314
wB97X-D 1.359 1.317 1.357 1.317 1.351 1.351     1.304
B97D3                 1.320
Moller Plesset perturbation MP2 1.385 1.327 1.382 1.326 1.379 1.379     1.308
MP2=FULL                 1.307
MP3                 1.302
MP3=FULL                 1.300
MP4                 dnf
MP4=FULL                 dnf
B2PLYP                 1.310
B2PLYP=FULL                 1.309
B2PLYP=FULLultrafine                 1.309
Configuration interaction CID                 1.287
CISD                 1.288
Quadratic configuration interaction QCISD                 1.306
QCISD(T)                 dnf
QCISD(T)=FULL                 dnf
Coupled Cluster CCD                 1.304
CCSD                 1.305
CCSD=FULL                 1.304
CCSD(T)                 dnf
CCSD(T)=FULL                 dnf
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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