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Geometry Comparison

C2H2 (Acetylene)


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

Experimental bond length is 1.203  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.195
PM3 1.190
composite G2 1.185
G3 1.185
G3B3 1.205
G4 1.199
CBS-Q 1.188

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.168 1.187 1.187 1.194 1.185 1.186 1.189 1.183 1.182 1.181 1.180 1.180 1.181 1.192 1.180 1.179 1.192 1.180 1.179     1.192 1.192 1.180
density functional LSDA                     1.200 1.200 1.202     1.199   1.200 1.200          
BLYP 1.213 1.213 1.213 1.220 1.215 1.215 1.218 1.208 1.207 1.209 1.206 1.206 1.208 1.220 1.205 1.205 1.220 1.206 1.205       1.219 1.206
B1B95 1.197 1.201 1.201 1.208 1.202 1.202 1.205 1.197 1.196 1.197 1.194 1.194 1.196 1.207 1.194 1.193 1.207 1.194 1.194       1.207 1.194
B3LYP 1.201 1.204 1.204 1.211 1.205 1.205 1.208 1.199 1.198 1.199 1.196 1.196 1.198 1.210 1.196 1.195 1.210 1.196 1.196     1.214 1.210 1.196
B3LYPultrafine 1.201 1.204 1.204 1.211 1.205 1.205 1.208 1.199 1.198 1.199 1.196 1.196 1.198 1.210 1.196 1.195 1.210 1.196 1.196       1.210 1.196
B3PW91 1.200 1.205 1.205 1.211 1.206 1.206 1.208 1.200 1.199 1.200 1.197 1.197 1.199 1.210 1.197 1.196 1.210 1.197 1.196       1.210 1.197
mPW1PW91 1.197 1.203 1.203 1.210 1.203 1.204 1.206 1.198 1.197 1.198 1.195 1.195 1.197 1.208 1.195 1.194 1.208 1.195 1.195       1.208 1.195
M06-2X 1.193 1.202 1.202 1.207 1.202 1.202 1.205 1.197 1.196 1.195 1.194 1.194 1.196 1.207 1.194 1.193 1.206 1.194 1.193       1.206 1.194
PBEPBE 1.212 1.214 1.214 1.221 1.216 1.216 1.219 1.209 1.209 1.210 1.207 1.207 1.209 1.220 1.207 1.206 1.220 1.207 1.207     1.225 1.220 1.207
PBEPBEultrafine 1.211 1.214 1.214 1.221 1.216 1.216 1.219 1.209 1.209 1.210 1.207 1.207 1.209 1.220 1.207 1.206 1.220 1.207 1.207       1.220 1.207
PBE1PBE 1.197 1.204 1.204 1.210 1.204 1.204 1.207 1.199 1.199 1.199 1.196 1.197 1.198 1.209 1.196 1.196 1.209 1.197 1.196       1.209 1.197
HSEh1PBE 1.197 1.204 1.204 1.210 1.204 1.205 1.207 1.199 1.198 1.199 1.196 1.196 1.198 1.209 1.196 1.195 1.209 1.196 1.196       1.209 1.196
TPSSh 1.202 1.208 1.208 1.213 1.207 1.208 1.210 1.202 1.201 1.201 1.199   1.201 1.212 1.199 1.198 1.211 1.199 1.198       1.212 1.199
wB97X-D 1.197 1.202 1.202 1.209 1.203 1.203 1.205 1.197 1.196 1.197 1.194   1.196 1.207 1.194 1.193 1.207 1.194 1.193       1.207 1.194
B97D3 1.210 1.212 1.212 1.219 1.213 1.214 1.216 1.207 1.207 1.207 1.205   1.206 1.218 1.204 1.204 1.218 1.205 1.204       1.218 1.205
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.218 1.222 1.222 1.232 1.218 1.219 1.221 1.216 1.215 1.212 1.211 1.211 1.211 1.230 1.211 1.209 1.232 1.212 1.209 1.228 1.210 1.234 1.232 1.212
MP2=FULL 1.218 1.222 1.222 1.232 1.216 1.217 1.220 1.215 1.214 1.209 1.208 1.209 1.210 1.229 1.207 1.206 1.231 1.208 1.206 1.227 1.208 1.233 1.231 1.208
MP3 1.205 1.210 1.210 1.219 1.206 1.207 1.209 1.204 1.204 1.200 1.199 1.199 1.199 1.218 1.200 1.196 1.220 1.200 1.197          
MP3=FULL         1.182   1.187                                  
MP4 1.209 1.222 1.222 1.232 1.220 1.220 1.223 1.219 1.218 1.213 1.213 1.213 1.214 1.231 1.213 1.211 1.233 1.214 1.211          
MP4=FULL 1.209 1.222 1.222 1.232 1.218 1.219 1.221 1.218 1.217 1.210 1.211 1.211 1.213 1.230 1.210 1.208 1.232 1.210 1.208          
B2PLYP 1.206 1.210 1.210 1.219 1.210 1.210 1.213 1.205 1.205 1.204 1.202   1.203 1.217 1.202   1.218 1.202         1.218 1.202
B2PLYP=FULL 1.206 1.210 1.210 1.218 1.209 1.210 1.213 1.205 1.204 1.203 1.201   1.203 1.217 1.201   1.217 1.201         1.217 1.201
B2PLYP=FULLultrafine 1.206 1.210 1.210 1.218 1.209 1.210 1.213 1.205 1.204 1.203 1.201   1.203 1.217 1.201   1.217 1.201         1.217 1.201
Configuration interaction CID 1.203 1.208 1.208 1.217 1.203 1.203 1.205 1.201 1.200 1.196 1.194 1.194 1.196 1.213 1.195 1.191 1.214 1.195 1.192          
CISD 1.203   1.210 1.219 1.205   1.207 1.202 1.201 1.197 1.196 1.195 1.198 1.215 1.196 1.193 1.216 1.196 1.193          
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.213 1.218 1.218 1.228 1.213   1.215 1.211 1.210 1.205 1.204 1.204 1.206 1.224 1.204 1.201 1.225 1.205 1.201          
QCISD(T) 1.213 1.221 1.221 1.231 1.217 1.218 1.220 1.216 1.215 1.210 1.210 1.210 1.211 1.229 1.210 1.207 1.230 1.211 1.207          
QCISD(TQ) 1.215 1.221 1.221 1.231 1.217 1.218 1.220 1.215 1.214 1.210 1.209 dnf   1.229 1.209 1.206 1.230 1.210 dnf          
Coupled Cluster CCD 1.213 1.215 1.215 1.225 1.209 1.210 1.212 1.207 1.206 1.202 1.201 1.201 1.202 1.221 1.201 1.198 1.222 1.202 1.198          
CCSD 1.213 1.217 1.217 1.227 1.212 1.212 1.214 1.210 1.209 1.204 1.203 1.203 1.205 1.223 1.203 1.200 1.224 1.204 1.200          
CCSD=FULL 1.212 1.217 1.217 1.227 1.210 1.211 1.213 1.209 1.208 1.201 1.201 1.201 1.204 1.222 1.199 1.198 1.223 1.200 1.197          
CCSD(T) 1.213 1.221 1.221 1.231 1.217 1.218 1.220 1.215 1.215 1.210 1.209 1.209 1.210 1.229 1.210 1.207 1.230 1.210 1.207 1.227 1.209      
CCSD(T)=FULL 1.213 1.221 1.221 1.231 1.216 1.216 1.219 1.215 1.214 1.207 1.207 1.207 1.209 1.228 1.206 1.204 1.229 1.206 1.204 1.226 1.207      
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 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 1.227 1.221 1.201 1.190 1.202 1.201     1.180
density functional LSDA 1.259 1.255 1.233 1.224 1.227 1.227      
BLYP 1.257 1.252 1.231 1.220 1.233 1.233     1.206
B1B95 1.248 1.244 1.219 1.210 1.218 1.218     1.195
B3LYP 1.248 1.243 1.222 1.211 1.222 1.222     1.197
B3LYPultrafine 1.248 1.243 1.222 1.211 1.222 1.222     1.197
B3PW91 1.247 1.242 1.221 1.211 1.221 1.221     1.197
mPW1PW91 1.245 1.240 1.219 1.209 1.219 1.219     1.196
M06-2X 1.246 1.242 1.216 1.207 1.217 1.217     1.194
PBEPBE 1.257 1.253 1.231 1.222 1.232 1.232     1.208
PBEPBEultrafine 1.257 1.253 1.231 1.222 1.232 1.232     1.208
PBE1PBE 1.246 1.241 1.220 1.210 1.220 1.220     1.197
HSEh1PBE 1.246 1.242 1.220 1.211 1.220 1.220     1.197
TPSSh                 1.199
wB97X-D 1.244 1.239 1.217 1.206 1.218 1.218     1.194
B97D3                 1.205
Moller Plesset perturbation MP2 1.275 1.257 1.243 1.224 1.246 1.245     1.211
MP2=FULL 1.275 1.257 1.243 1.224 1.246 1.245     1.209
MP3 1.261 1.245 1.230 1.213 1.231 1.230      
MP4 1.273 1.257 1.242 1.225 1.244 1.243      
MP4=FULL 1.273 1.257 1.242 1.225 1.244 1.243      
B2PLYP                 1.202
B2PLYP=FULL                 1.202
B2PLYP=FULLultrafine                 1.202
Configuration interaction CID 1.259 1.241 1.227 1.209 1.229 1.228      
CISD 1.261 1.243 1.229 1.210 1.231 1.230      
Quadratic configuration interaction QCISD 1.271 1.251 1.238 1.219 1.240 1.239      
QCISD(T) 1.274 1.256 1.242 1.224 1.243 1.242      
QCISD(TQ) 1.274 1.256 1.242 1.223 1.244 1.243      
Coupled Cluster CCD 1.268 1.248 1.236 1.216 1.237 1.236      
CCSD 1.270 1.250 1.238 1.218 1.239 1.238      
CCSD=FULL 1.270 1.250 1.238 1.218 1.239 1.238      
CCSD(T) 1.274 1.256 1.242 1.223 1.243 1.242      
CCSD(T)=FULL 1.274 1.256 1.242 1.223 1.243 1.242      
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.