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

Geometry Comparison

N2O3 (Dinitrogen trioxide)


distance is atom 2 (N) to atom 4 (O)

Experimental bond length is 1.202  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.439
PM6 1.213
composite G2 1.175
G3 1.175
G3B3 1.208
G4 1.197
CBS-Q 1.168

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 1.267 1.221 1.221 1.205 1.175 1.175 1.175 1.168 1.168 1.168 1.166 1.169 1.169 1.167 1.172 2.368
density functional LSDA 1.297 1.249 1.249 1.232 1.204 1.204 1.204 1.196 1.196 1.198     1.200 1.194 1.201  
SVWN   1.249     1.205   1.204                  
BLYP 1.325 1.281 1.281 1.260 1.228 1.228 1.229 1.221 1.221 1.222     1.225 1.219 2.676  
B1B95 1.290 1.248 1.248 1.230 1.198 1.200 1.201 1.194 1.194 1.194     1.196 1.190 1.195  
B3LYP 2.594 1.255 1.255 1.238 1.208 1.208 1.209 1.201 1.201 1.202 2.567 1.201 1.204 1.199 1.206  
B3LYPultrafine         1.208   1.209             1.199   1.194
B3PW91 1.294 1.251 1.251 1.232 1.203 1.203 1.203 1.196 1.196 1.197     1.199 1.194 2.541  
mPW1PW91 1.289 1.246 1.246 1.228 1.199 1.199 1.199 1.192 1.192 1.193     1.195 1.191 2.518  
M06-2X         1.196                      
PBEPBE 1.312 1.271 1.271 1.250 1.220 1.220 1.220 1.213 1.213 1.213 2.616   1.216 1.211    
PBEPBEultrafine         1.220                      
PBE1PBE         1.199                      
HSEh1PBE         1.199                      
TPSSh         1.211   1.211             1.203    
Moller Plesset perturbation MP2 1.315 1.286 1.286 1.264 1.221 1.223 1.224 1.209 1.209 1.209   1.212 1.214 1.208 1.218  
MP2=FULL 1.315 1.286 1.286 1.264 1.220 1.222 1.223 1.208 1.208 1.207     1.214 1.204    
MP3         1.201   1.200                  
MP3=FULL         1.200   1.200                  
MP4         1.238       1.224 1.222       1.221    
B2PLYP         1.217                 1.205    
B2PLYP=FULLultrafine         1.217                      
Configuration interaction CID   1.242     1.192         1.179            
CISD   1.245     1.193         1.180            
Quadratic configuration interaction QCISD 1.310 1.277   1.256 1.214 1.214 1.215 1.201 1.201 1.200     1.206 1.198    
QCISD(T)         1.221       1.209              
Coupled Cluster CCD 1.298 1.256   1.239 1.205 1.205 1.206 1.192 1.192 1.192     1.196 1.190    
CCSD         1.210                      
CCSD(T)         1.219       1.207         1.206    

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 1.235 1.191 1.231 1.185 1.221 1.221
density functional B1B95 1.255 1.216        
B3LYP 1.267 1.227 1.264 1.221 1.254 1.254
Moller Plesset perturbation MP2 1.297 1.242 1.291 1.237 1.285 1.285
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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