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

Geometry Comparison

N2O3 (Dinitrogen trioxide)


distance is atom 1 (N) to atom 3 (O)

Experimental bond length is 1.142  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 3.091
PM6 1.158
composite G2 1.132
G3 1.132
G3B3 1.148
G4 1.152
CBS-Q 1.122

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 1.211 1.152 1.152 1.146 1.132 1.132 1.129 1.120 1.120 1.123 1.116 1.116 1.124 1.118 1.125 3.226
density functional LSDA 1.248 1.189 1.189 1.176 1.153 1.153 1.150 1.139 1.139 1.145     1.147 1.137 1.146  
SVWN   1.189     1.153   1.150                  
BLYP 1.266 1.205 1.205 1.189 1.162 1.162 1.159 1.150 1.150 1.154     1.157 1.147 3.611  
B1B95 1.238 1.179 1.179 1.166 1.142 1.144 1.141 1.131 1.131 1.136     1.138 1.128 1.136  
B3LYP 3.615 1.184 1.184 1.171 1.148 1.148 1.145 1.135 1.135 1.140 3.470 1.132 1.142 1.133 1.141  
B3LYPultrafine         1.148   1.145             1.132   1.147
B3PW91 1.241 1.183 1.183 1.169 1.146 1.146 1.143 1.134 1.134 1.139     1.140 1.132 3.446  
mPW1PW91 1.237 1.179 1.179 1.165 1.144 1.144 1.141 1.132 1.132 1.137     1.138 1.130 3.417  
M06-2X         1.144                      
PBEPBE 1.257 1.202 1.202 1.185 1.159 1.159 1.156 1.147 1.147 1.152 3.543   1.154 1.145    
PBEPBEultrafine         1.159                      
PBE1PBE         1.145                      
HSEh1PBE         1.144                      
TPSSh         1.152   1.150             1.141    
Moller Plesset perturbation MP2 1.295 1.244 1.244 1.220 1.167 1.174 1.171 1.157 1.157 1.159   1.156 1.165 1.153 1.165  
MP2=FULL 1.295 1.244 1.244 1.220 1.167 1.173 1.170 1.157 1.157 1.157     1.164 1.150    
MP3         1.153   1.147                  
MP3=FULL         1.146   1.144                  
MP4         1.200       1.183 1.176       1.174    
B2PLYP         1.157                 1.144    
B2PLYP=FULLultrafine         1.156                      
Configuration interaction CID   1.177     1.146         1.133            
CISD   1.178     1.146         1.134            
Quadratic configuration interaction QCISD 1.273 1.211   1.189 1.163 1.163 1.160 1.148 1.148 1.150     1.154 1.145    
QCISD(T)         1.165       1.150              
Coupled Cluster CCD 1.270 1.201   1.183 1.159 1.159 1.156 1.144 1.144 1.146     1.150 1.140    
CCSD         1.161                      
CCSD(T)         1.164       1.149         1.148    

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 1.176 1.148 1.173 1.138 1.161 1.161
density functional B1B95 1.195 1.163        
B3LYP 1.203 1.167 1.198 1.158 1.188 1.188
Moller Plesset perturbation MP2 1.268 1.191 1.257 1.183 1.248 1.248
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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