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

Geometry Comparison

ClCN (chlorocyanogen)


distance is atom 2 (C) to atom 3 (N)

Experimental bond length is 1.161  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.162
PM6 1.154
composite G2 1.134
G3 1.134
G3B3 1.163
G4 1.156
CBS-Q 1.133

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 1.159 1.137 1.138 1.144 1.134 1.134 1.134 1.128 1.128 1.130 1.126 1.126 1.136 1.127 1.125 1.135 1.126 1.127  
density functional LSDA 1.212 1.172 1.174 1.180 1.171 1.171 1.171 1.161 1.161 1.167     1.172 1.160   1.171      
SVWN   1.172     1.171   1.171                        
BLYP 1.222 1.180 1.181 1.188 1.178 1.178 1.178 1.169 1.169 1.173     1.179 1.167   1.178      
B1B95 1.200 1.163 1.165 1.171 1.159 1.161 1.162 1.154 1.154 1.157     1.162 1.150   1.160      
B3LYP 1.203 1.165 1.167 1.174 1.163 1.163 1.164 1.155   1.159 1.153 1.154 1.164 1.153   1.164 1.153 1.153  
B3LYPultrafine         1.163                       1.151    
B3PW91   1.166 1.168 1.173 1.163 1.163 1.164 1.156   1.159     1.165 1.154   1.164      
mPW1PW91   1.163   1.171 1.160 1.160 1.161 1.153 1.153 1.157     1.162 1.152   1.161      
M06-2X         1.156                            
PBEPBE   1.180     1.177 1.177 1.178 1.170 1.170 1.174 1.167   1.179 1.168     1.167 1.168  
PBEPBEultrafine         1.177                            
PBE1PBE         1.161                            
HSEh1PBE         1.161                            
TPSSh         1.165   1.165             1.155          
Moller Plesset perturbation MP2   1.192 1.192 1.206 1.176 1.184 1.185 1.178 1.178     1.174 1.189 1.167   1.190   1.175  
MP2=FULL   1.192     1.175 1.183 1.184 1.177         1.189 1.164   1.190   1.171  
MP3         1.160   1.160                        
MP3=FULL         1.159   1.159                        
MP4         1.184                 1.176          
B2PLYP         1.171                 1.157          
Configuration interaction CID         1.155                            
CISD         1.157                            
Quadratic configuration interaction QCISD   1.175     1.170   1.170 1.163 1.163       1.174 1.158       1.158  
QCISD(T)         1.176                            
Coupled Cluster CCD         1.166               1.170            
CCSD         1.168                            
CCSD(T)   1.180     1.176 1.176 1.176   1.169         1.166       1.166  
CCSD(T)=FULL         1.174               1.179 1.162         1.162

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 1.159 1.150 1.152 1.136 1.149 1.149
density functional B1B95 1.190 1.181        
B3LYP 1.192 1.182 1.185 1.167 1.182 1.183
Moller Plesset perturbation MP2 1.233 1.204 1.220 1.191 1.218 1.218
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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