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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 daug-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 1.167
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    
BLYP 1.325 1.281 1.281 1.260 1.223 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 1.192  
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 1.199  
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     1.248   1.196           1.188            
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   1.245     1.199   1.199             1.191      
TPSSh         1.211   1.211     1.205       1.203      
wB97X-D     1.233   1.201   1.201   1.195     1.195 1.201 1.193   1.194  
B97D3   1.245     1.213   1.213   1.207   1.204 1.209   1.205   1.207 1.207
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 daug-cc-pVTZ
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 1.208  
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               1.211 1.205   1.205  
Configuration interaction CID   1.242     1.192         1.179              
CISD   1.245     1.193         1.180              
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 daug-cc-pVTZ
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      
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.235 1.191 1.231 1.185 1.221 1.221     1.170
density functional B1B95 1.255 1.216              
B3LYP 1.267 1.227 1.264 1.221 1.254 1.254     1.199
PBEPBE                 1.208
Moller Plesset perturbation MP2 1.297 1.242 1.291 1.237 1.285 1.285     1.207
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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