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Geometry Comparison

N2O3 (Dinitrogen trioxide)


distance is atom 2 (N) to atom 5 (O)

Experimental bond length is 1.217  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.675
PM6 1.206
composite G2 1.177
G3 1.177
G3B3 1.207
G4 1.200
CBS-Q 1.170

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 1.263 1.217 1.217 1.202 1.177 1.177 1.178 1.169 1.169 1.171 1.168 1.170 1.171 1.169 1.175 1.602 1.169
density functional LSDA 1.292 1.242 1.242 1.228 1.203 1.203 1.204 1.194 1.194 1.197     1.199 1.193 1.201    
BLYP 1.320 1.273 1.273 1.254 1.222 1.226 1.227 1.218 1.218 1.219     1.222 1.217 1.984    
B1B95 1.288 1.243 1.243 1.226 1.198 1.200 1.201 1.192 1.192 1.194     1.195 1.190 1.196 1.192  
B3LYP 1.862 1.250 1.250 1.234 1.207 1.207 1.209 1.200 1.200 1.201 1.869 1.201 1.203 1.198 1.206 1.200  
B3LYPultrafine         1.207   1.209             1.198   1.197  
B3PW91 1.291 1.246 1.246 1.228 1.203 1.203 1.203 1.195 1.195 1.197     1.198 1.194 1.830    
mPW1PW91 1.287 1.242 1.242 1.225 1.199 1.199 1.200 1.191 1.191 1.193     1.194 1.191 1.800    
M06-2X     1.244   1.198           1.189            
PBEPBE 1.307 1.265 1.265 1.245 1.217 1.217 1.218 1.210 1.210 1.211 1.936   1.213 1.209      
PBEPBEultrafine         1.217                        
PBE1PBE         1.199                        
HSEh1PBE   1.241     1.199   1.200             1.191      
TPSSh         1.210   1.211     1.205       1.203      
wB97X-D     1.231   1.200   1.201   1.194     1.194 1.201 1.193   1.193  
B97D3   1.243     1.212   1.213   1.206   1.204 1.206   1.205   1.205 1.205
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 1.310 1.278 1.278 1.259 1.220 1.221 1.223 1.209 1.208 1.208   1.211 1.212 1.208 1.218 1.209  
MP2=FULL 1.310 1.278 1.278 1.259 1.220 1.220 1.222 1.207 1.207 1.205     1.211 1.205      
MP3         1.202   1.201                    
MP3=FULL         1.200   1.201                    
MP4         1.231       1.218 1.216       1.217      
B2PLYP         1.215                 1.205      
B2PLYP=FULLultrafine         1.215               1.209 1.204   1.205  
Configuration interaction CID   1.238     1.194         1.181              
CISD   1.241     1.195         1.182              
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 1.304 1.266   1.248 1.213 1.213 1.215 1.200 1.200 1.200     1.204 1.198      
QCISD(T)         1.220       1.207                
Coupled Cluster CCD 1.296 1.252   1.236 1.205 1.206 1.207 1.193 1.193 1.193     1.197 1.191      
CCSD         1.211                        
CCSD(T)         1.219       1.206         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 1.230 1.193 1.227 1.187 1.216 1.216     1.170
density functional B1B95 1.252 1.216              
B3LYP 1.264 1.227 1.261 1.221 1.250 1.250     1.199
PBEPBE                 1.208
Moller Plesset perturbation MP2 1.292 1.241 1.286 1.236 1.279 1.279     1.207
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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