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

Geometry Comparison

NO3 (Nitrogen trioxide)


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

Experimental bond length is 1.238  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.341
PM6 1.311
composite G2 1.334
G3 1.334
G3B3 1.239
G4 1.327

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
hartree fock HF 1.450 1.478 1.478 1.396 1.334 1.334 1.199 1.331 1.332   1.329 1.341 1.333 1.332 1.332 1.332
ROHF         1.335                      
density functional LSDA 1.347 1.290 1.290 1.269 1.237 1.237 1.238 1.230 1.230 1.231     1.233 1.228 1.235  
SVWN   1.290     1.237   1.238                  
BLYP 1.379 1.324 1.324 1.298 1.261 1.261 1.263 1.256         1.258 1.254 1.260  
B1B95 1.291 1.227 1.227 1.229 1.230 1.230 1.231 1.224 1.224 1.204     1.225 1.203 1.228  
B3LYP 1.302 1.236 1.235 1.238 1.239 1.239 1.240 1.233       1.234 1.236 1.231 1.237 1.232
B3LYPultrafine                           1.231   1.329
B3PW91 1.294 1.232 1.232 1.236 1.233 1.233 1.234 1.228         1.230 1.226 1.231  
mPW1PW91 1.495 1.459 1.459 1.225 1.202 1.202 1.206 1.199 1.199       1.200 1.193    
M06-2X         1.322                      
PBEPBE 1.364 1.313 1.313 1.287 1.252 1.252 1.253 1.246 1.246   1.244   1.249 1.245   1.245
PBEPBEultrafine         1.252                      
PBE1PBE         1.246                      
HSEh1PBE         1.244                      
TPSSh         1.331   1.332             1.328    
Moller Plesset perturbation MP2 1.495 1.489 1.489 1.464 dnf 1.391 1.391 1.381 1.381     1.394 1.389 1.242 1.385  
MP2=FULL 1.328 1.489 1.489 1.464 1.389 1.389 1.389 1.379         1.388 1.370 1.384  
MP3             1.362                  
MP3=FULL         1.361   1.361                  
MP4 1.514 1.506     1.397                      
B2PLYP         1.304                 1.361    
B2PLYP=FULLultrafine         1.216                      
Configuration interaction CID   1.482     1.358                      
CISD   1.489     1.355                      
Quadratic configuration interaction QCISD   1.483   1.330 1.241 1.292 1.290 1.284         1.289 1.287    
Coupled Cluster CCD   1.488   1.457 1.379 1.379 1.379 1.369         1.377      
CCSD         1.336                      
CCSD(T)         dnf                 1.237    

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 1.400 1.347 1.396 1.345 1.406 1.406
density functional B1B95 1.255 1.245        
B3LYP 1.395 1.228 1.389 1.222 1.253 1.253
Moller Plesset perturbation MP2 1.467 1.405 1.462 1.402 1.470 1.470
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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