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Geometry Comparison

BN (boron nitride)


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

Experimental bond length is 1.325  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.093
PM3 1.196
PM6 1.171
composite G2 1.239
G3 1.239
G3B3 1.268
G4 1.265
CBS-Q 1.238

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-pVTZ
hartree fock HF 1.231 1.260 1.260 1.253 1.239 1.239 1.239 1.232 1.232 1.236 1.288 1.233 1.240 1.234 1.231 1.239 1.234 1.231 1.234
ROHF 1.295 1.314 1.318 1.312 1.290 1.290 1.291 1.288 1.286 1.289   1.289 1.292 1.288 1.287 1.295 1.290 1.288  
density functional LSDA 1.276 1.288 1.288 1.283 1.273 1.273 1.273 1.265 1.265 1.269   1.266 1.275 1.265   1.272 1.265    
BLYP 1.288 1.300 1.300 1.294 1.283 1.283 1.284 1.276 1.276 1.280   1.278 1.285 1.276          
B1B95 1.268 1.286 1.286 1.280 1.268 1.268 1.269 1.262 1.262 1.265   1.262 1.270 1.262 1.259 1.268 1.262 1.260  
B3LYP 1.273 1.288 1.288 1.283 1.271 1.271 1.271 1.264 1.264 1.268   1.265 1.272 1.264 1.261 1.270 1.264 1.261  
B3LYPultrafine   1.288     1.271 1.271 1.272 1.264       1.265 1.272 1.264   1.270 1.261    
B3PW91 1.271 1.289 1.289 1.283 1.271 1.271 1.271 1.264 1.264 1.268   1.265 1.272 1.264          
mPW1PW91 1.268 1.286 1.286 1.280 1.268 1.268 1.269 1.262 1.262 1.265   1.262 1.270 1.262   1.268 1.262    
M06-2X 1.261 1.280 1.280 1.273 1.263 1.263 1.263 1.256 1.256 1.260 1.255 1.257 1.263 1.258   1.262 1.257    
PBEPBE 1.284 1.300 1.300 1.294 1.283 1.283 1.283 1.276 1.276 1.280   1.277 1.285 1.276 1.273 1.282 1.276 1.274  
PBEPBEultrafine   1.300     1.283 1.283 1.283 1.276       1.277 1.285 1.276   1.282 1.276    
PBE1PBE 1.267 1.287 1.287 1.281 1.269 1.269 1.269 1.263 1.263 1.266   1.263 1.271 1.263   1.269 1.263    
HSEh1PBE 1.268 1.287 1.287 1.281 1.269 1.269 1.269 1.262 1.262 1.266   1.263 1.271 1.263   1.268 1.262    
TPSSh   1.295 1.295 1.288 1.277 1.277 1.277 1.270   1.273   1.271 1.278 1.271   1.276 1.270    
wB97X-D     1.282   1.266   1.266   1.259     1.260 1.266 1.260     1.260    
B97D3   1.300     1.283   1.283   1.277   1.275 1.277   1.276     1.276   1.276
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-pVTZ
Moller Plesset perturbation MP2 1.313 1.350 1.350 1.344 1.340 1.327 1.329 1.340 1.330 1.321   1.329 1.334 1.326 1.323 1.335 1.326 1.323  
MP2=FULL 1.313 1.350 1.350 1.344 1.325 1.325 1.328 1.330 1.330 1.318   1.328 1.334 1.322 1.320 1.334 1.328 1.320  
ROMP2 1.349 1.367 1.367 1.362 1.333 1.333 1.334 1.329 1.329 1.329   1.329 1.338 1.330   1.341      
MP3         1.276   1.276         1.269 1.282 1.268          
MP3=FULL         1.274   1.274         1.268 1.281 1.262          
MP4 1.313 1.361     1.337       1.342 1.322   1.341 1.344 1.336   1.345 1.336    
MP4=FULL   1.361     1.335       1.341       1.344 1.332   1.344 1.330    
B2PLYP 1.289 1.313 1.313 1.308 1.292 1.292 1.293 1.288 1.288 1.287   1.288 1.296 1.286   1.294 1.287    
B2PLYP=FULL 1.289 1.313 1.313 1.308 1.291 1.291 1.292 1.287 1.287 1.286   1.288 1.296 1.285   1.294 1.285    
B2PLYP=FULLultrafine         1.291               1.295 1.285     1.284    
Configuration interaction CID 1.310 1.322 1.322 1.316 1.289   1.312 1.284 1.307 1.306     1.315 1.306          
CISD 1.342 1.309 1.309 1.305 1.283   1.318 1.279 1.314 1.313     1.324 1.312          
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-pVTZ
Quadratic configuration interaction QCISD 1.367 1.273 1.273 1.265 1.259 1.259 1.259 1.251 1.251 1.254   1.251 1.264 1.253   1.261 1.253    
QCISD(T) 1.365       1.296       1.341 1.339   1.292 1.303 1.286   1.303 1.287    
QCISD(T)=FULL         1.294   1.296           1.302 1.280 1.274 1.301 1.278 1.275  
QCISD(TQ)         1.324   1.326           1.332 1.314 1.307 1.333 1.315 1.307  
QCISD(TQ)=FULL         1.322   1.325           1.331 1.309 1.302 1.332 1.307 dnf  
Coupled Cluster CCD 1.311 1.340 1.340 1.334 1.307 1.307 1.308 1.305 1.305 1.299   1.305 1.315 1.299   1.314 1.299    
CCSD         1.287       1.326 1.324   1.283 1.293 1.279 1.273 1.292 1.279 1.273  
CCSD=FULL         1.285             1.281 1.292 1.273 1.269 1.291 1.271 1.269  
CCSD(T) 1.355       1.279       1.336 1.334 1.331 1.275 1.285 1.274 1.270 1.286 1.275 1.270  
CCSD(T)=FULL         1.277             1.273 1.284 1.269 1.266 1.284 1.267 1.266  
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-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 1.267 1.254 1.263 1.243 1.263 1.264     1.235
density functional B1B95 1.359 1.338              
B3LYP 1.299 1.288 1.295 1.278 1.294 1.295     1.264
PBEPBE                 1.275
Moller Plesset perturbation MP2 1.352 1.332 1.343 1.328 1.352 1.352     1.335
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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