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

Geometry Comparison

NF (nitrogen fluoride)


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

Experimental bond length is 1.317  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.225
PM3 1.250
PM6 1.288
composite G2 1.280
G3 1.280
G3B3 1.311
G4 1.293
CBS-Q 1.269

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-pCVDZ cc-pCVTZ
hartree fock HF 1.317 1.364 1.364 1.343 1.280 1.280 1.282 1.269 1.269 1.268 1.289 1.281 1.273 1.269 1.267 1.278 1.269 1.267 1.296 1.291
ROHF         1.305   1.308           1.298 1.294            
density functional LSDA 1.353 1.374 1.374 1.360 1.298 1.298 1.301 1.293 1.293 1.286     1.294 1.290   1.297 1.290      
SVWN   1.353     1.308   1.301                          
BLYP 1.382 1.410 1.410 1.402 1.337 1.337 1.343 1.334 1.334 1.324     1.335 1.332   1.352        
B1B95 1.345 1.375 1.375 1.360 1.298 1.298 1.300 1.291 1.291 1.286     1.293 1.290 1.289 1.296 1.290 1.288    
B3LYP 1.357 1.386 1.386 1.374 1.311 1.311 1.316 1.306 1.306 1.299 1.316 1.307 1.308 1.305 1.303 1.311 1.305 1.303 1.320 1.318
B3LYPultrafine         1.311                       1.296      
B3PW91 1.351 1.380 1.380 1.366 1.303 1.303 1.306 1.297 1.297 1.291     1.299 1.295   1.318        
mPW1PW91 1.346 1.375 1.375 1.360 1.298 1.298 1.301 1.291 1.291 1.287     1.294 1.290   1.313        
M06-2X         1.294                              
PBEPBE 1.371 1.399 1.399 1.388 1.322 1.322 1.326 1.318 1.318 1.310 1.325   1.319 1.316 1.315 1.322 1.317 1.314    
PBEPBEultrafine         1.332                              
PBE1PBE         1.297                              
HSEh1PBE         1.311                              
TPSSh         1.306   1.307             1.300            
Moller Plesset perturbation MP2 1.329 1.385 1.385 1.384 1.311 1.311 1.318 1.291 1.291 1.289   1.301 1.299 1.293 1.291 1.312 1.296 1.312 1.318 1.312
MP2=FULL 1.329 1.385 1.385 1.384 1.310 1.310 1.316 1.290 1.290 1.287     1.298 1.289 1.288 1.311 1.290   1.317 1.310
MP3         1.305   1.298                          
MP3=FULL         1.297   1.300                          
MP4   1.408     1.330     1.321 1.310         1.323            
B2PLYP         1.311                 1.296            
Configuration interaction CID   1.383 1.383 1.375 1.302     1.282                        
CISD   1.392 1.392 1.385 1.308     1.287                        
Quadratic configuration interaction QCISD   1.417 1.417 1.417 1.329 1.329 1.335 1.306 1.306 1.303     1.315 1.305            
QCISD(T)         1.330     1.323         1.318 1.311   1.332 1.315      
Coupled Cluster CCD   1.392 1.392 1.386 1.312 1.312 1.318 1.291 1.291 1.289     1.299 1.292   1.311 1.294      
CCSD         1.318     1.314                        
CCSD(T)   1.421     1.328 1.341 1.349 1.321 1.321   1.317   1.316 1.308 1.305 1.329 1.312 1.307 1.329 1.320
CCSD(T)=FULL         1.326               1.329 1.316 1.302 1.343 1.318 1.303 1.328 1.318

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 1.351 1.290 1.351 1.289 1.351 1.351
density functional B1B95   1.325        
B3LYP 1.388 1.329 1.388 1.328 1.384 1.384
Moller Plesset perturbation MP2 1.403 1.325 1.400 1.324 1.402 1.402
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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