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

Geometry Comparison

CH2NN (diazomethane)


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

Experimental bond length is 1.300  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.298
PM3 1.295
PM6 1.284
composite G2 1.280
G3 1.280
G3B3 1.295
G4 1.291
CBS-Q 1.282

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 cc-pCVDZ cc-pCVTZ
hartree fock HF 1.282 1.281 1.281 1.279 1.281 1.281 1.285 1.284 1.285 1.279 1.283 1.283 1.288 1.284 1.289   1.287 1.284
density functional LSDA 1.319 1.290 1.290 1.289 1.286 1.286 1.287 1.285 1.285 1.282     1.291 1.283 1.291      
SVWN   1.290     1.285   1.287                      
BLYP 1.341 1.310 1.310 1.309 1.304 1.304 1.307 1.305 1.305 1.300       1.303        
B1B95 1.317 1.294 1.294 1.292 1.289 1.289 1.291 1.290 1.290 1.286 1.287   1.294 1.288 1.294 1.287    
B3LYP     1.298 1.297 1.294 1.294 1.296 1.294 1.295     1.292 1.299 1.292 1.299      
B3LYPultrafine         1.294   1.296             1.292   1.292    
B3PW91 1.319 1.296 1.296 1.294 1.291 1.291 1.293 1.291 1.292 1.288     1.296 1.289        
mPW1PW91 1.315 1.293 1.293 1.292 1.288 1.289 1.291 1.289 1.290 1.286     1.294 1.287        
M06-2X         1.291                          
PBEPBE 1.332 1.305 1.305 1.303 1.299 1.299 1.301 1.299 1.300 1.296     1.304 1.298        
PBEPBEultrafine         1.299                          
PBE1PBE         1.288                          
HSEh1PBE         1.288                          
TPSSh         1.287   1.287             1.284        
Moller Plesset perturbation MP2 1.412 1.336 1.336 1.337 1.301 1.314 1.316 1.320 1.320 1.305   1.311 1.328 1.298 1.329 1.310 1.327 1.309
MP2=FULL 1.412 1.336 1.336 1.337 1.300 1.312 1.315 1.318 1.318 1.301     1.327 1.295     1.326 1.306
MP3         1.300   1.287                      
MP3=FULL         1.286   1.286                      
MP4 1.341 1.326     1.309       1.313 1.303                
B2PLYP         1.298                 1.289        
B2PLYP=FULLultrafine         1.298                          
Configuration interaction CID   1.307     1.293         1.286                
CISD   1.306     1.293         1.286                
Quadratic configuration interaction QCISD 1.328 1.312   1.313 1.299 1.300 1.302 1.301 1.302 1.293     1.309 1.297        
QCISD(T)         1.305       1.308                  
Coupled Cluster CCD 1.334 1.316   1.317 1.301 1.301 1.304 1.303 1.304 1.294     1.311 1.299        
CCSD         1.299       1.303                  
CCSD(T)         1.305       1.308       1.314 1.302 1.317 1.302 1.314 1.302
CCSD(T)=FULL         1.303               1.313       1.312 1.300

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 1.292 1.291 1.290 1.293 1.290 1.290
density functional B1B95 1.309 1.303        
B3LYP 1.316 1.309 1.313 1.308 1.309 1.309
Moller Plesset perturbation MP2 1.373 1.342 1.371 1.340 1.356 1.356
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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