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

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
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
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  
SVWN   1.288     1.273 1.273 1.273 1.265 1.265 1.269     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   1.257 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       1.271 1.278 1.271   1.276 1.270  
Moller Plesset perturbation MP2 1.313 1.350 1.350 1.344 1.327 1.327 1.329 1.330 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 1.321 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  
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        
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 1.325
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

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 1.267 1.254 1.263 1.243 1.263 1.264
density functional B1B95 1.359 1.338        
B3LYP 1.299 1.288 1.295 1.278 1.294 1.295
Moller Plesset perturbation MP2 1.352 1.332 1.343 1.328 1.352 1.352
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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