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

Geometry Comparison

SCl (sulfur monochloride)


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

Experimental bond length is 1.975  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.889
PM3 1.980
PM6 1.979
composite G2 2.000
G3 2.000
G3B3 2.053
G4 2.001
CBS-Q 2.000

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF 2.067 2.654 1.996 2.223 2.000 2.000 2.003 2.014 2.014 1.991 1.984 2.017 2.018 1.995 1.988 2.018 1.995 1.988 1.985 1.985
ROHF   2.654 1.996 2.223 2.000 2.000 2.003 2.014 2.014     2.017 2.018 1.995 1.988 2.018 1.995 1.988 1.985 1.985
density functional LSDA 2.076 1.985 1.985 2.155 1.995 1.995 1.997 2.003 2.003 1.971   2.002 2.001 1.976   1.999 1.976   1.962 1.962
SVWN   2.186     1.995 1.995 1.997 2.003 2.003 1.971     2.001 1.976   1.999 1.976   1.962 1.962
BLYP 2.119 2.190 2.043 2.173 2.052 2.052 2.055 2.066 2.066 2.028   2.062 2.058 2.033   2.057     2.020 2.019
B1B95 2.079 2.195 1.988 2.160 1.993 1.996 1.998 2.005 2.005 1.977   2.001 2.004 1.978   2.000 1.978   1.967 1.967
B3LYP 2.097 2.220 2.014 2.187 2.024 2.024 2.026 2.035 2.035 2.003 1.994 2.034 2.032 2.007 2.000 2.030 2.008 2.000 1.995 1.995
B3LYPultrafine         2.024             2.033 2.031 2.007   2.030 2.004   1.995 1.995
B3PW91 2.086 2.205 1.996 2.169 2.005 2.005 2.006 2.014 2.014 1.985   2.013 2.013 1.989   2.012     1.977 1.977
mPW1PW91 2.081 2.199 1.991 2.163 1.998 1.998 2.000 2.008 2.008 1.979   2.007 2.007 1.983   2.006 1.983   1.972 1.972
M06-2X 2.074 2.196 1.990 2.163 1.999 1.999 2.000 2.009 2.009 1.982   2.008 2.007 1.985   2.006 1.985   1.975 1.975
PBEPBE 2.098 2.219 2.013 2.186 2.022 2.022 2.024 2.032 2.032 1.999 1.989 2.029 2.027 2.003   2.025 2.003   1.990 1.990
PBEPBEultrafine         2.022             2.029 2.026 2.003   2.025 2.003   1.990 1.990
PBE1PBE 2.078 1.988 1.988 2.162 1.996 1.996 1.998 2.006 2.006 1.977   2.005 2.004 1.981   2.004 1.981   1.970 1.970
HSEh1PBE 2.080 2.201 1.991 2.165 1.998 1.998 2.000 2.008 2.008 1.979   2.007 2.007 1.983   2.006 1.983   1.972 1.972
TPSSh   2.214 2.007 2.179 2.013 2.013 2.015 2.022       2.021 2.021 1.996   2.019 1.996   1.984 1.984
Moller Plesset perturbation MP2 2.081 2.182 1.993 2.161 2.001 2.001 2.004 2.013 2.013 1.984   2.015 2.018 1.987 1.974 2.026 1.987 1.974 1.977 1.977
MP2=FULL 2.081 2.183 1.992 2.161 2.000 2.000 2.003 2.012 2.012 1.977   2.014 2.017 1.982 1.971 2.025 1.981 1.970 1.970 1.968
ROMP2 2.082 1.991 1.991 2.218 2.000 2.000 2.003 2.012 2.012 1.983   2.013 2.017 1.986   2.024     1.976 1.976
MP3         2.010   2.006         2.025 2.029 1.998         1.988 1.988
MP3=FULL         2.005   2.007                          
MP4   2.195     2.017     2.031 2.030     2.032 2.035 2.003   2.043 2.004   1.993 1.993
MP4=FULL   2.195     2.017       2.030       2.034 1.998   2.043 1.996   1.986 1.984
B2PLYP         2.013                              
Configuration interaction CID   2.197 1.999 2.174 2.006     2.018                     1.982 1.981
CISD   2.239 2.000 2.211 2.008     2.020                     1.983 1.982
Quadratic configuration interaction QCISD   2.287 2.008 2.253 2.016 2.016 2.019 2.029 2.029 2.000   2.031 2.035 2.002   2.042 2.002   1.992 1.992
QCISD(T)         2.022     2.035       2.037 2.040 2.007   2.048 2.008   1.996 1.997
Coupled Cluster CCD   2.196 2.003 2.174 2.011 2.011 2.014 2.024 2.024 1.996   2.027 2.031 1.998   2.037 1.999   1.988 1.988
CCSD         2.014     2.026       2.029 2.033 2.000 1.985 2.039 2.000 1.985 1.990 1.990
CCSD=FULL         2.013             2.028 2.032 1.995 1.982 2.039 1.993 1.981 1.983 1.981
CCSD(T)         2.020 2.020   2.034     1.992 2.035 2.039 2.006 1.990 2.046 2.007 1.991 1.995 1.996
CCSD(T)=FULL         2.019             2.035 2.038 2.001 1.987 2.045 1.999 1.986 1.989 1.986

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 2.196 2.013 2.194 2.013 dnf 2.694
density functional B1B95 2.173 2.019        
B3LYP 2.192 2.038 2.192 2.037 2.218 2.216
Moller Plesset perturbation MP2 2.157 2.016 2.161 2.016 2.168 2.176
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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