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

Geometry Comparison

CF3COOH (trifluoroacetic acid)


distance is atom 2 (C) to atom 4 (O)

Experimental bond length is 1.192  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.224
PM3 1.208
PM6 1.198
composite G2 1.178
G3B3 1.201

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) TZVP cc-pVDZ cc-pVTZ
hartree fock HF 1.214 1.192 1.192 1.198 1.178 1.178 1.178 1.171 1.171 1.172 1.171 1.175 1.171
density functional LSDA 1.250 1.218 1.218 1.225 1.205 1.205 1.205 1.197 1.196 1.198 1.196 1.204 1.196
SVWN   1.218     1.205 1.205 1.205 1.197 1.196 1.198   1.204 1.196
BLYP 1.264 1.230 1.230 1.237 1.215 1.215 1.216 1.207 1.207 1.208 1.207 1.214 1.206
B1B95 1.244 1.213 1.213 1.219 1.199 1.199 1.199 1.192 1.191 1.193 1.191 1.197 1.191
B3LYP 1.249 1.216 1.216 1.224 1.202 1.203 1.203 1.195 1.195 1.196 1.194 1.201 1.194
B3LYPultrafine         1.202             1.201 1.194
B3PW91 1.247 1.216 1.216 1.222 1.201 1.201 1.201 1.194 1.194 1.195 1.193 1.199 1.193
mPW1PW91 1.244 1.213 1.213 1.220 1.198 1.199 1.199 1.191 1.191 1.192 1.191 1.197 1.191
M06-2X 1.235 1.211 1.211 1.216 1.196 1.196 1.196 1.189 1.189 1.190 1.189 1.194 1.189
PBEPBE 1.259 1.229 1.229 1.235 1.213 1.213 1.213 1.206 1.206 1.207 1.205 1.212 1.205
PBEPBEultrafine         1.213             1.212 1.205
PBE1PBE 1.243 1.214 1.214 1.220 1.199 1.199 1.199 1.192 1.192 1.193 1.191 1.197 1.192
HSEh1PBE 1.243 1.214 1.214 1.220 1.199 1.199 1.199 1.192 1.192 1.193 1.191 1.197 1.191
Moller Plesset perturbation MP2 1.257 1.232 1.232 1.243 1.209 1.212 1.213 1.202 1.202 1.201 1.202 1.208 1.199
MP2=FULL 1.257 1.232 1.232 1.243 1.208 1.210 1.212 1.201 1.201 1.198 1.201 1.208 1.196
MP3         1.199                
MP4   1.236     1.216       1.207   1.207 1.213 1.206
MP4=FULL   1.236     1.215       1.206     1.212  
B2PLYP 1.252 1.222 1.222 1.231 1.206 1.206 1.207 1.198 1.198 1.198 1.198 1.204 1.197
B2PLYP=FULL 1.252 1.222 1.222 1.231 1.206 1.206 1.206 1.198 1.197 1.197 1.197 1.204 1.196
Configuration interaction CID   1.207 1.207 1.216 1.189     1.180          
CISD   1.208 1.208 1.217 1.190     1.180          
Quadratic configuration interaction QCISD   1.225 1.225 1.235 1.206 1.206 1.207 1.197 1.196 1.195 1.196 1.203 1.195
QCISD(T)         1.210           1.201 1.207 1.200
Coupled Cluster CCD   1.219 1.219 1.229 1.201 1.201 1.202 1.192 1.191 1.190 1.191 1.198 1.190
CCSD         1.204           1.194 1.201 1.193
CCSD=FULL                     1.193 1.201 1.189
CCSD(T)         1.210           1.200 1.207  
CCSD(T)=FULL         1.208           1.200 1.206  

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 1.210 1.188 1.208 1.182 1.201 1.200
density functional B3LYP 1.238 1.214 1.235 1.208 1.227 1.228
Moller Plesset perturbation MP2 1.260 1.224 1.254 1.217 1.248 1.247
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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