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Geometry Comparison

Cl2 (Chlorine diatomic)


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

Experimental bond length is 1.988  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.918
PM3 2.035
PM6 1.980
composite G2 1.989
G3 1.989
G3B3 2.019
G3MP2 1.989
G4 2.006
CBS-Q 1.989

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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.063 2.193 1.996 2.157 1.989 1.989 1.993 2.002 2.002 1.980 1.974 1.974 2.005 2.007 1.984 1.978 2.006 1.984 1.978 1.990 1.976 2.003 1.976 1.973 1.976 2.010 2.007 1.984
density functional LSDA 2.105 2.013 2.013 2.178 2.014 2.014 2.017 2.028 2.028 1.984 1.977 1.977 2.023 2.018 1.991 1.985 2.015 1.992 1.985 1.993   2.013 1.979 1.975 1.980   2.015 1.992
BLYP 2.149 2.261 2.083 2.236 2.036 2.079 2.083 2.095 2.095 2.047 2.041 2.041 2.088 2.083 2.056 2.049 2.079 2.056 2.048 2.027   2.078 2.043 2.039 2.043   2.079 2.056
B1B95 2.099 2.011 2.011 2.175 2.009 2.009 2.012 2.022 2.022 1.986 1.980 1.980 2.019 2.016 1.991 1.986 2.014 1.992 1.985 1.994 1.984 2.012 1.981 1.978 1.982   2.015 1.992
B3LYP 2.121 2.232 2.046 2.204 2.043 2.043 2.046 2.057 2.057 2.017 2.011 2.011 2.053 2.050 2.024 2.017 2.047 2.024 2.017 2.012 2.012 2.046 2.012 2.009 2.013 2.050 2.047 2.024
B3LYPultrafine 2.119 2.233 2.045 2.204 2.042 2.042 2.044 2.056 2.056 2.016 2.010 2.010 2.052 2.048 2.023 2.017 2.045 2.009 2.016 2.011   dnf dnf dnf 2.013   2.046 2.023
B3PW91 2.109 2.216 2.024 2.186 2.021 2.021 2.023 2.033 2.033 1.996 1.989 1.989 2.030 2.028 2.002 1.996 2.025 2.002 1.996 2.000   2.023 1.990 1.988 1.992   2.026 2.002
mPW1PW91 2.101 2.209 2.015 2.177 2.012 2.012 2.015 2.024 2.024 1.989 1.982 1.982 2.022 2.020 1.995 1.989 2.018 1.995 1.989 1.996   2.016 1.984 1.981 1.985   2.018 1.995
M06-2X 2.091 2.198 2.014 2.169 2.013 2.013 2.015 2.024 2.024 1.992 1.984 1.986 2.022 2.022 1.996 1.991 2.020 1.997 1.991 1.999   2.017 1.986 1.983 1.987   2.020 1.996
PBEPBE 2.127 2.236 2.046 2.208 2.043 2.043 2.046 2.057 2.057 2.012 2.006 2.006 2.051 2.046 2.020 2.014 2.043 2.020 2.013 2.009 2.007 2.042 2.007 2.004 2.009 2.022 2.044 2.020
PBEPBEultrafine 2.125 2.237 2.044 2.208 2.041 2.041 2.045 2.056 2.056 2.012 2.005 2.005 2.050 2.045 2.019 2.013 2.041 2.019 2.012 2.008   dnf dnf dnf 2.009   2.042 2.019
PBE1PBE 2.098 2.012 2.012 2.176 2.010 2.010 2.012 2.022 2.022 1.987 1.980 1.980 2.019 2.017 1.992 1.987 2.015 1.993 1.987 1.994   2.013 1.981 1.978 1.982   2.016 1.993
HSEh1PBE 2.100 2.211 2.015 2.180 2.013 2.013 2.015 2.025 2.025 1.989 1.982 1.982 2.022 2.020 1.995 1.989 2.017 1.995 1.988 1.996   2.015 1.984 1.980 1.985   2.018 1.995
TPSSh   2.225 2.037 2.196 2.013 2.032 2.014 2.043   1.999     2.040 2.038 2.002   2.035 2.011       2.033 1.999 1.995 2.000   2.036 2.011
wB97X-D     2.004   2.003   2.004   2.010       2.011 2.004 1.995     1.995       2.017 1.989 1.985     2.020 1.998
B97D3   2.247     2.054   2.057   2.068   2.014   2.062   2.029     2.029       2.053 2.015 2.011     2.054 2.028
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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.094 2.257 2.018 2.229 2.005 2.015 2.018 2.012 2.028 1.994 1.985 1.985 2.027 2.030 1.997 1.985 2.039 1.999 1.985 2.003 1.988 2.024 1.987 1.978 1.989 2.023 2.040 1.998
MP2=FULL 2.093 2.257 2.018 2.230 2.015 2.015 2.018 2.028 2.028 1.989 1.980 1.980 2.026 2.030 1.993 1.982 2.039 1.992 1.981 2.002 1.981 2.023 1.983 1.973 1.985 2.022 2.040 1.991
MP3 2.113 2.269 2.029 2.243 2.026 2.026 2.010 2.037 2.037 2.007 1.997 1.997 2.037 2.042 2.009 1.996 2.051 2.011 1.996 2.009   2.036 1.999 1.989 2.001   2.052 2.010
MP3=FULL         2.010   2.012           2.037 2.042 2.005             2.035 1.997 1.985 1.998   2.052 2.003
MP4 2.123 2.285 2.041 2.258 2.035 2.035 2.039 2.049 2.050 2.012 2.004 2.004 2.047 2.051 2.016 2.002 2.059 2.018 2.002 2.032         2.008   2.060 2.017
MP4=FULL 2.123 2.285 2.041 2.259 2.035 2.035 2.039 2.049 2.049 2.006 1.999 1.999 2.046 2.050 2.011 1.998 2.059 2.011 1.998           2.004   2.060 2.010
B2PLYP 2.107 2.240 2.033 2.211 2.030 2.030 2.033 2.044 2.044 2.007 2.000 2.000 2.041 2.040 2.003 2.005 2.042 2.014 2.004 2.007   2.036 2.002 1.996 2.003   2.042 2.013
B2PLYP=FULL 2.107 2.240 2.033 2.212 2.030 2.030 2.033 2.044 2.044 2.005     2.041 2.040 2.011   2.042 2.011       2.035 2.001 1.995 2.002   2.042 2.011
B2PLYP=FULLultrafine         2.029                 2.039 2.011     2.011       dnf dnf dnf     2.042 2.011
Configuration interaction CID 2.129 2.265 2.018 2.239 2.014 2.014 2.017 2.025 2.025 1.993 1.983 1.983 2.026 2.031 1.995 1.982 2.035 1.995 1.982     2.025 1.986 1.975 1.986   2.035 1.995
CISD 2.130 2.271 2.020 2.245 2.016   2.019 2.027 2.027 1.994 1.984 1.984 2.028 2.033 1.996 1.983 2.036 1.996 1.982     2.027 1.987 1.976 1.987   2.037 1.996
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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 2.130 2.288 2.034 2.261 2.029 2.029 2.033 2.041 2.041 2.007 1.997 1.997 2.041 2.046 2.010 1.995 2.052 2.010 1.995 2.011 2.000 2.040 2.000 1.988 2.001   2.052 2.010
QCISD(T) 2.130 2.296 2.045 2.268 2.039 2.039 2.043 2.052 2.053 2.014 2.006 2.006 2.051 2.055 2.018 2.003 2.062 2.020 2.003           2.010   2.063 2.019
QCISD(T)=FULL         2.038   2.043             2.054 2.013 2.000 2.063 2.012 2.000               2.063 2.011
QCISD(TQ)   2.299 2.047 2.272 2.040 2.040 2.044 2.054 2.054 2.016 2.008 2.008 2.052 2.057 2.020 2.005 2.065 2.022 2.005                  
QCISD(TQ)=FULL         2.040   2.044             2.056 2.015 2.002 2.065 2.014 dnf                  
Coupled Cluster CCD 2.129 2.279 2.030 2.252 2.026 2.026 2.029 2.037 2.037 2.005 1.995 1.995 2.037 2.042 2.007 1.993 2.048 2.008 1.993 2.009 1.998 2.036 1.998 1.986 1.998   2.049 2.008
CCSD 2.130 2.287 2.033 2.261 2.028 2.028 2.032 2.040 2.040 2.007 1.997 1.997 2.040 2.045 2.009 1.995 2.052 2.010 1.995     2.039 2.000 1.988 2.000   2.052 2.010
CCSD=FULL 2.130 2.287 2.033 2.261 2.028 2.028 2.032 2.039 2.039 2.001 1.992 1.992 2.039 2.045 2.005 1.991 2.052 2.003 1.991     2.036 1.995 1.982 1.996   2.052 2.002
CCSD(T) 2.130 2.296 2.045 2.269 2.038 2.038 2.043 2.052 2.052 2.014 2.006 2.006 2.050 2.055 2.018 2.003 2.062 2.020 2.003 2.035 2.008 2.048 2.008   2.009   2.063 2.019
CCSD(T)=FULL 2.130 2.296 2.045 2.269 2.038 2.038 2.043 2.052 2.052 2.008 2.001 2.001 2.049 2.054 2.013 2.000 2.062 2.012 1.999 2.034 2.002 2.047 2.004   2.006   2.063 2.011
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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-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 2.142 1.999 2.145 1.998 2.172 2.185     1.981
density functional LSDA 2.191 2.035 2.192 2.034 2.212 2.204      
BLYP 2.236 2.084 2.235 2.082 2.254 2.259      
B1B95 2.185 2.030 2.181 2.025 2.205 2.202      
B3LYP 2.202 2.051 2.203 2.050 2.224 2.229     2.003
B3LYPultrafine 2.202 2.050 2.203 2.049 2.225 2.230      
B3PW91 2.184 2.031 2.185 2.030 2.210 2.213      
mPW1PW91 2.176 2.023 2.177 2.022 2.201 2.206      
M06-2X 2.169 2.020 2.171 2.018 2.188 2.193      
PBEPBE 2.208 2.051 2.208 2.049 2.230 2.233     2.000
PBEPBEultrafine 2.208 2.050 2.208 2.048 2.231 2.235      
PBE1PBE 2.174 2.020 2.175 2.019 2.199 2.204      
HSEh1PBE 2.177 2.023 2.179 2.022 2.202 2.207      
Moller Plesset perturbation MP2 2.215 2.023 2.219 2.023 2.234 2.246     1.989
MP2=FULL 2.215 2.023 2.219 2.023 2.234 2.247      
MP3 2.235 2.036 2.234 2.035 2.255 2.259      
MP4 2.249 2.043 2.248 2.043 2.271 2.275      
MP4=FULL 2.249 2.043 2.248 2.043 2.271 2.277      
B2PLYP 2.204 2.037 2.206 2.037 2.226 2.234      
Configuration interaction CID 2.236 2.025 2.230 2.023 2.259 2.255      
CISD 2.241 2.026 2.236 2.024 2.265 2.260      
Quadratic configuration interaction QCISD 2.253 2.038 2.251 2.037 2.277 2.277      
QCISD(T) 2.258 2.046 2.258 2.046 2.283 2.286      
QCISD(TQ) 2.261 2.048 2.262 2.047 2.286 2.288      
Coupled Cluster CCD 2.245 2.036 2.243 2.034 2.269 2.269      
CCSD 2.253 2.037 2.251 2.037 2.276 2.277      
CCSD=FULL 2.253 2.037 2.251 2.037 2.276 2.276      
CCSD(T) 2.258 2.046 2.258 2.046 2.283 2.286      
CCSD(T)=FULL 2.258 2.046 2.258 2.046 2.283 2.287      
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.