return to home page

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

Geometry Comparison

OCSe (Carbonyl selenide)


distance is atom 1 (C) to atom 2 (O)

Experimental bond length is 1.159  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.159
PM6 1.157
composite G2 1.128
G3B3 1.156
G4 1.149

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
hartree fock HF 1.168 1.138 1.144 1.143 1.128 1.128 1.128 1.118 1.118   1.117 1.118 1.124 1.118 1.116 1.125  
density functional LSDA 1.218 1.181 1.183 1.187 1.169 1.169 1.170 1.159 1.159 1.160     1.167 1.158   1.167  
SVWN   1.181     1.169   1.170                    
BLYP 1.232 1.192 1.194 1.198 1.179 1.179 1.180 1.169 1.169 1.170     1.177 1.168      
B1B95 1.209 1.172 1.175 1.178   1.160 1.161 1.151 1.151 1.152     1.157 1.148   1.156  
B3LYP 1.214 1.176 1.178 1.182 1.163 1.163 1.164 1.154 1.154 1.155   1.154 1.161 1.153   1.161 1.153
B3LYPultrafine                                 1.147
B3PW91 1.212 1.176 1.178 1.180 1.162 1.162 1.163 1.153 1.153 1.154     1.160 1.152      
mPW1PW91 1.208 1.172 1.175 1.177 1.159 1.159 1.159 1.150 1.150 1.151     1.156 1.149      
M06-2X         1.154                        
PBEPBE 1.227 1.191 1.193 1.196 1.177 1.177 1.178 1.168 1.168       1.175 1.167   1.175 1.167
PBE1PBE         1.160                        
HSEh1PBE         1.160                        
TPSSh         1.159   1.159             1.151      
Moller Plesset perturbation MP2 1.224 1.194 1.194 1.204 1.167 1.178 1.180 1.167 1.167 1.166   1.168 1.175 1.157   1.179  
MP2=FULL 1.224 1.194 1.194 1.204 1.166 1.177 1.179 1.166 1.166 1.162     1.175 1.154   1.178  
MP3             1.151                    
MP3=FULL         1.150   1.150                    
MP4         1.188                 1.176      
B2PLYP         1.169                 1.151      
Configuration interaction CID         1.151                        
CISD         1.153                        
Quadratic configuration interaction QCISD 1.212 1.179 1.181 1.189 1.165 1.165   1.154 1.154 1.152     1.162        
QCISD(T)         1.173                 1.161      
Coupled Cluster CCD 1.203 1.170 1.171 1.180 1.159 1.159   1.147 1.147 1.146     1.155        
CCSD         1.162                        
CCSD(T)         1.171                 1.159      

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 1.154   1.152   1.148 1.148
density functional B1B95 1.193          
B3LYP 1.198   1.195   1.189 1.189
Moller Plesset perturbation MP2 1.225   1.219   1.215 1.215
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.