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Geometry Comparison

CH2CO (Ketene)


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

Experimental bond length is 1.162  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.193
PM3 1.175
PM6 1.165
composite G2 1.145
G3 1.145
G3B3 1.171
G4 1.163
CBS-Q 1.140

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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.183 1.162 1.162 1.167 1.145 1.145 1.144 1.136 1.136 1.137 1.134 1.135 1.141 1.135 1.133 1.142 1.135 1.133 1.141 1.135
density functional LSDA 1.221 1.187 1.187 1.193 1.173 1.173 1.173 1.163 1.163 1.166     1.171 1.162   1.170        
BLYP 1.236 1.199 1.199 1.206 1.185 1.185 1.185 1.175 1.175 1.177 1.172 1.175 1.182 1.174   1.181 1.174   1.181 1.173
B1B95 1.213 1.181 1.181 1.187 1.166 1.166 1.166 1.157 1.156 1.158 1.154 1.156 1.163 1.155   1.162 1.155   1.162 1.155
B3LYP 1.219 1.186 1.186 1.192 1.171 1.171 1.171 1.162 1.161 1.163 1.159 1.161 1.168 1.160 1.158 1.168 1.160 1.158 1.168 1.160
B3LYPultrafine   1.186     1.171 1.171 1.171 1.162   1.163 1.159 1.161 1.168 1.160   1.168 1.160   1.168 1.160
B3PW91 1.217 1.186 1.186 1.191 1.170 1.170 1.169 1.160 1.160 1.162 1.157 1.159 1.167 1.159   1.166 1.159   1.166 1.159
mPW1PW91 1.214 1.183 1.183 1.188 1.167 1.167 1.166 1.157 1.157 1.159 1.155 1.157 1.164 1.156   1.164 1.156   1.163 1.156
M06-2X 1.206 1.182 1.182 1.185 1.164 1.164 1.164 1.155 1.155 1.157 1.153 1.155 1.161 1.155   1.161 1.155   1.160 1.155
PBEPBE 1.231 1.198 1.198 1.203 1.182 1.182 1.182 1.173 1.173 1.175 1.170 1.172 1.179 1.172   1.179 1.172   1.179 1.172
PBEPBEultrafine   1.198     1.182 1.182 1.182 1.173   1.175 1.170 1.172 1.179 1.172   1.179 1.172   1.179 1.172
PBE1PBE 1.213 1.184 1.184 1.188 1.167 1.167 1.167 1.158 1.158 1.160 1.156 1.157 1.164 1.157   1.164 1.157   1.164 1.157
HSEh1PBE 1.214 1.183 1.183 1.188 1.167 1.167 1.167 1.158 1.158 1.160 1.156 1.157 1.164 1.157   1.164 1.157   1.164 1.157
TPSSh 1.222 1.191 1.191 1.196 1.175 1.175 1.174 1.165 1.165 1.167 1.162 1.165 1.172 1.164 1.162 1.171 1.164 1.162 1.171 1.164
wB97X-D 1.214 1.181 1.181 1.187 1.167 1.166 1.166 1.157 1.157 1.159 1.154 1.156 1.163 1.156 1.154 1.163 1.155 1.154 1.163 1.155
B97D3 1.231 1.196 1.196 1.201 1.179 1.179 1.179 1.170 1.170 1.172 1.167 1.169 1.176 1.168 1.166 1.176 1.168 1.167 1.176 1.168
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.223 1.198 1.198 1.207 1.181 1.180 1.181 1.169 1.168 1.168 1.165 1.168 1.176 1.168 1.164 1.179 1.168 dnf 1.178 1.168
MP2=FULL 1.223 1.198 1.198 1.207 1.180 1.179 1.180 1.168 1.167 1.165 1.163 1.167 1.175 1.165 1.162 1.178 1.164 1.162 1.177 1.163
MP3         1.169   1.168       1.152 1.154 1.163 1.154         1.165 1.154
MP3=FULL   1.184 1.184 1.193 1.168 1.167 1.167 1.155 1.154 1.153 1.150 1.154 1.163 1.151   1.165 1.150   1.164 1.150
MP4   1.210     1.189       1.177   1.173 1.176 1.184 1.175   1.187 1.176   1.187 1.176
MP4=FULL   1.210     1.188       1.176   1.170   1.184 1.172   1.186 1.171   1.186 1.170
B2PLYP 1.222 1.191 1.191 1.199 1.175 1.175 1.175 1.165 1.164 1.166 1.162 1.164 1.171 1.164   1.172 1.164   1.172 1.164
B2PLYP=FULL 1.222 1.191 1.191 1.199 1.175 1.175 1.175 1.165 1.164 1.165 1.161 1.164 1.171 1.163   1.172 1.163   1.172 1.162
B2PLYP=FULLultrafine 1.222 1.191 1.191 1.199 1.175 1.175 1.175 1.165 1.164 1.165 1.161 1.164 1.171 1.163   1.172 1.163   1.172 1.162
Configuration interaction CID   1.182 1.182 1.190 1.164     1.152     1.147   1.159 1.149         1.160 1.149
CISD   1.185 1.185 1.193 1.166     1.153     1.148   1.161 1.151         1.161 1.150
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.197 1.197 1.207 1.178 1.177 1.178 1.165 1.165 1.164 1.160 1.164 1.173 1.162   1.175 1.163   1.174 1.162
QCISD(T)         1.182     1.170     1.165 1.169 1.177 1.168   1.180 1.168   1.179 1.168
QCISD(T)=FULL         1.181   1.180       1.163   1.177 1.165 1.162 1.179 1.164 1.162 1.178 1.163
Coupled Cluster CCD   1.189 1.189 1.199 1.172 1.171 1.172 1.159 1.158 1.159 1.155 1.158 1.167 1.157   1.169 1.157   1.168 1.157
CCSD         1.175 1.174 1.175 1.162 1.162 1.161 1.157 1.161 1.170 1.160 1.156 1.172 1.160 1.156 1.171 1.160
CCSD=FULL         1.174         1.159 1.155 1.160 1.169 1.157 1.154 1.171 1.156 dnf 1.171 1.155
CCSD(T)         1.181 1.180 1.181 1.169 1.168 1.168 1.164 1.168 1.176 1.167 1.163 1.179 1.167 1.164 1.178 1.167
CCSD(T)=FULL         1.180           1.162 1.167 1.176 1.164 1.161 1.178 1.163 1.161 1.177 1.162
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 aug-cc-pVQZ daug-cc-pVDZ 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 1.180 1.156 1.177 1.149 1.171 1.171     1.134
density functional BLYP                 1.173
B1B95 1.203 1.181             1.154
B3LYP 1.209 1.184 1.205 1.177 1.198 1.198     1.159
B3LYPultrafine                 1.159
B3PW91                 1.158
mPW1PW91                 1.156
M06-2X                 1.154
PBEPBE                 1.171
PBEPBEultrafine                 1.171
PBE1PBE                 1.156
HSEh1PBE                 1.156
TPSSh                 1.163
wB97X-D 1.200 1.177 1.197 1.170 1.191 1.191     1.155
B97D3                 1.167
Moller Plesset perturbation MP2 1.227 1.194 1.220 1.186 1.215 1.215     1.166
MP2=FULL                 1.164
MP3                 1.153
MP3=FULL                 1.151
MP4                 1.174
MP4=FULL                 1.172
B2PLYP                 1.163
B2PLYP=FULL                 1.162
B2PLYP=FULLultrafine                 1.162
Configuration interaction CID                 1.148
CISD                 1.149
Quadratic configuration interaction QCISD                 1.161
QCISD(T)                 1.167
QCISD(T)=FULL                 1.165
Coupled Cluster CCD                 1.156
CCSD                 1.159
CCSD=FULL                 1.157
CCSD(T)                 1.166
CCSD(T)=FULL                 1.164
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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