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

Geometry Comparison

CO (Carbon monoxide)


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

Experimental bond length is 1.128  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.135
PM6 1.143
composite G2 1.196
G3 1.196
G3B3 1.211
G4 1.206
CBS-Q 1.192

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.305 1.248 1.248 1.245 1.196 1.196 1.194 1.187 1.187 1.187 1.103 1.103 1.187 1.192 1.184 1.181 1.190 1.182 1.180     1.112
ROHF   1.248 1.248 1.245 1.196 1.196 1.194 1.187 1.187       1.187 1.192 1.184 1.181 1.190 1.182 1.180      
density functional LSDA 1.267 1.240 1.240 1.239 1.215 1.215 1.212 1.205 1.205 1.208 1.126 1.126 1.203 1.213 1.203 1.126 1.210 1.201 1.126      
SVWN 1.195 1.240 1.157 1.159 1.215 1.215 1.212 1.205 1.205 1.208 1.126 1.126 1.129 1.213 1.203 1.126 1.210 1.201 1.126      
BLYP 1.288 1.260 1.260 1.259 1.232 1.232 1.229 1.223 1.223 1.225 1.136 1.136 1.221 1.231 1.220 1.135 1.146 1.138 1.136      
B1B95 1.261 1.237 1.237 1.235 1.208 1.208 1.206 1.200 1.200 1.202 1.121 1.121 1.198 1.207 1.198 1.121 1.204 1.196 1.121      
B3LYP 1.269 1.242 1.242 1.242 1.215 1.215 1.213 1.206 1.206 1.208 1.124 1.124 1.204 1.213 1.204 1.201 1.211 1.202 1.200     1.137
B3LYPultrafine 1.188 1.153 1.153 1.156 1.215 1.138 1.137 1.127 1.127 1.131 1.124 1.124 1.127 1.135 1.126 1.124 1.134 1.126 1.124      
B3PW91 1.264 1.239 1.239 1.237 1.210 1.210 1.208 1.201 1.201 1.204 1.124 1.124 1.200 1.209 1.200 1.124 1.134 1.126 1.124      
mPW1PW91 1.260 1.235 1.235 1.233 1.207 1.207 1.204 1.198 1.198 1.201 1.122 1.122 1.196 1.205 1.197 1.121 1.203 1.195 1.122      
M06-2X 1.250 1.231 1.231 1.229 1.203 1.203 1.201 1.195 1.195 1.197 1.120 1.120 1.193 1.201 1.195 1.119 1.200 1.193 1.119      
PBEPBE 1.278 1.253 1.253 1.251 1.225 1.225 1.222 1.216 1.216 1.219 1.136 1.136 1.214 1.223 1.214 1.135 1.220 1.212 1.135     1.141
PBEPBEultrafine 1.202 1.167 1.167 1.169 1.149 1.149 1.148 1.139 1.139 1.143 1.136 1.136 1.138 1.146 1.138 1.135 1.146 1.137 1.135      
PBE1PBE 1.182 1.152 1.152 1.154 1.135 1.135 1.134 1.125 1.125 1.129 1.123 1.123 1.125 1.132 1.125 1.122 1.132 1.124 1.122      
HSEh1PBE 1.260 1.235 1.235 1.234 1.207 1.207 1.205 1.199 1.199 1.201 1.123 1.123 1.197 1.206 1.197 1.122 1.203 1.196 1.122      
TPSSh         1.189   1.186               1.179              
Moller Plesset perturbation MP2 1.243 1.196 1.196 1.200 1.177 1.177 1.177 1.169 1.169 1.170 1.135 1.135 1.168 1.176 1.169 1.166 1.178 1.169 1.135 1.146 1.137 1.152
MP2=FULL 1.243 1.196 1.196 1.200 1.177 1.176 1.177 1.169 1.169 1.169 1.133 1.133 1.167 1.176 1.168 1.164 1.178 1.166 1.164 1.145 1.135  
ROMP2 1.268 1.259 1.259 1.259 1.224 1.224 1.223 1.213 1.213 1.213     1.212 1.221 1.211   1.223          
MP3 1.173 1.148 1.148 1.151 1.181 1.135 1.134 1.122 1.122 1.125 1.119 1.119 1.122 1.131 1.122 1.118 1.133 1.122 1.118      
MP3=FULL         1.180   1.178                              
MP4 1.234 1.209 1.187 1.194 1.187 1.159 1.160 1.147 1.179 1.147 1.143 1.143 1.148 1.155 1.179 1.142 1.158 1.147 1.142      
Configuration interaction CID 1.173 1.208 1.208 1.211 1.182 1.134 1.133 1.173 1.122 1.123 1.118 1.118 1.121 1.130 1.120 1.116 1.132 1.120 1.116      
CISD 1.180 1.235 1.235 1.236 1.196 1.137 1.136 1.186 1.124 1.125 1.120 1.120 1.124 1.133 1.123 1.118 1.134 1.122 1.118      
Quadratic configuration interaction QCISD 1.190 1.262 1.262 1.263 1.223 1.223 1.222 1.213 1.213 1.210 1.128 1.128 1.211 1.221 1.208 1.127 1.221 1.207 1.127      
QCISD(T) 1.194 1.168 1.168 1.172 1.229 1.149 1.149 1.138 1.138 1.138 1.134 1.134 1.218 1.227 1.217 1.132 1.228 1.216 1.133      
QCISD(TQ) 1.184 1.162 1.162 1.166 1.146 1.146 1.145 1.134 1.134 1.135 1.131 1.131 1.134 1.142 1.133 1.129 1.145 1.134 1.130      
Coupled Cluster CCD 1.178 1.208 1.208 1.211 1.182 1.182 1.182 1.174 1.174 1.174 1.123 1.123 1.173 1.181 1.173 1.122 1.182 1.172 1.122      
CCSD     1.158 1.163 1.220 1.142 1.142 1.130 1.130     1.126 1.129 1.218 1.205 1.124     1.125      
CCSD=FULL 1.182 1.158 1.158 1.163 1.141 1.141 1.141 1.129 1.129 1.129 1.124 1.124 1.129 1.138 1.126 1.122 1.140 1.124 1.122      
CCSD(T) 1.192 1.166 1.166 1.171 1.224 1.148 1.148 1.136 1.136 1.137 1.133 1.133 1.213 1.222 1.211 1.205 1.223 1.210 1.205 1.144 1.134  
CCSD(T)=FULL 1.192 1.166 1.166 1.171 1.223 1.147 1.147 1.136 1.136 1.135 1.131 1.131 1.212 1.222 1.207 1.202 1.222 1.204 1.202 1.143 1.133  

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 1.265 1.211 1.264 1.204 1.257 1.257
density functional LSDA 1.187 1.164 1.181 1.153 1.170 1.170
SVWN 1.187 1.164 1.181 1.153 1.170 1.170
BLYP 1.188 1.164 1.182 1.154 1.181 1.182
B1B95 1.170 1.150 1.163 1.137 1.161 1.161
B3LYP 1.263 1.231 1.261 1.224 1.252 1.252
B3LYPultrafine 1.174 1.153 1.169 1.142 1.166 1.167
B3PW91 1.172 1.151 1.167 1.141 1.165 1.165
mPW1PW91 1.169 1.148 1.164 1.139 1.162 1.162
M06-2X 1.162 1.143 1.155 1.131 1.158 1.158
PBEPBE 1.186 1.163 1.181 1.153 1.179 1.179
PBEPBEultrafine 1.186 1.163 1.181 1.153 1.179 1.179
PBE1PBE 1.170 1.149 1.165 1.139 1.163 1.163
HSEh1PBE 1.171 1.150 1.166 1.140 1.163 1.163
Moller Plesset perturbation MP2 1.221 1.189 1.213 1.182 1.208 1.207
MP2=FULL 1.200 1.167 1.190 1.156 1.189 1.189
MP3 1.173 1.150 1.163 1.139 1.161 1.161
MP4 1.219 1.173 1.211 1.164 1.208 1.209
Configuration interaction CID 1.175 1.149 1.166 1.137 1.164 1.164
CISD 1.179 1.151 1.170 1.140 1.168 1.168
Quadratic configuration interaction QCISD 1.191 1.161 1.182 1.150 1.180 1.180
QCISD(T) 1.194 1.164 1.185 1.154 1.182 1.182
QCISD(TQ) 1.187 1.161 1.178 1.150 1.176 1.175
Coupled Cluster CCD 1.181 1.154 1.172 1.143 1.170 1.170
CCSD=FULL 1.185 1.157 1.176 1.146 1.174 1.174
CCSD(T) 1.192 1.163 1.184 1.153 1.181 1.181
CCSD(T)=FULL 1.192 1.163 1.184 1.153 1.181 1.181
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.