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

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
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
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  
SVWN   1.242     1.203   1.204                  
BLYP 1.320 1.273 1.273 1.254 1.226 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  
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  
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         1.198                      
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         1.199                      
TPSSh         1.210   1.211             1.203    
Moller Plesset perturbation MP2 1.310 1.278 1.278 1.259 1.220 1.221 1.223 1.208 1.208 1.208   1.211 1.212 1.208 1.218  
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                      
Configuration interaction CID   1.238     1.194         1.181            
CISD   1.241     1.195         1.182            
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 1.206 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    

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 1.230 1.193 1.227 1.187 1.216 1.216
density functional B1B95 1.252 1.216        
B3LYP 1.264 1.227 1.261 1.221 1.250 1.250
Moller Plesset perturbation MP2 1.292 1.241 1.286 1.236 1.279 1.279
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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