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Geometry Comparison

HSSSH (trisulfane)


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

Experimental bond length is 1.344  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.930
PM3 1.830
PM6 2.044
composite G2 2.061
G3 2.061
G3B3 2.085
G4 2.073
CBS-Q 2.061

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 2.068 2.254 2.055 2.215 2.061 2.061 2.062 2.072 2.073 2.054   2.076 2.079 2.059 2.078 2.059 2.061 2.050 2.050 2.059
density functional LSDA 2.096   2.056 2.224 2.070 2.070 2.070 2.076 2.077 2.048   2.075 2.076 2.053 2.077 2.054 2.052 2.039 2.039  
BLYP 2.139 2.315 2.117 2.288 2.101 2.131 2.133 2.143 2.145 2.108   2.139 2.137 2.114   2.115 2.113 2.099 2.099  
B1B95 2.093   2.056 2.222 2.066 2.066 2.067 2.074 2.075 2.049   2.073 2.075 2.054 2.075 2.054 2.055 2.043 2.043  
B3LYP 2.114 2.283 2.085 2.254 2.098 2.099 2.099 2.109 2.110 2.079   2.107 2.107 2.084 2.106 2.084 2.085 2.072 2.071  
B3LYPultrafine   2.283     2.098 2.099 2.100 2.109       2.107 2.107 2.085 2.106 2.085        
B3PW91 2.103 2.265 2.067 2.234 2.078 2.079 2.079 2.087 2.088 2.061   2.086 2.087 2.066     2.066 2.053 2.053  
mPW1PW91 2.096 2.257 2.061 2.226 2.071 2.072 2.072 2.079 2.080 2.055   2.079 2.081 2.060 2.080 2.060 2.060 2.047 2.047  
M06-2X 2.087 2.251 2.062 2.222 2.073 2.074 2.074 2.080 2.081 2.057 2.051 2.081 2.082 2.061 2.082 2.061   2.050 2.050  
PBEPBE 2.117 2.284 2.085 2.255 2.097 2.098 2.099 2.107 2.108 2.075   2.104 2.104 2.081 2.104 2.081 2.079 2.068 2.068  
PBEPBEultrafine   2.284     2.097 2.098 2.099 2.107       2.104 2.104 2.081 2.104 2.081        
PBE1PBE 2.093   2.059 2.224 2.069 2.069 2.070 2.077 2.078 2.052   2.077 2.078 2.058 2.078 2.058   2.045 2.046  
HSEh1PBE 2.095 2.258 2.060 2.228 2.070 2.071 2.072 2.079 2.080 2.054   2.079 2.080 2.060 2.080 2.060   2.047 2.047  
TPSSh   2.277 2.076 2.246 2.085 2.086 2.087 2.095   2.066   2.093 2.095 2.072 2.094 2.072        
wB97X-D     2.063   2.070   2.071   2.075     2.075 2.071 2.062   2.062        
B97D3   2.298     2.102   2.103   2.115   2.072 2.109   2.085   2.084       2.085
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 2.098 2.309 2.056 2.276 2.068 2.068 2.068 2.076 2.077 2.058   2.081 2.089 2.062 2.096 2.061 2.068 2.051 2.051  
MP2=FULL 2.098 2.310 2.055 2.277 2.066 2.066 2.067 2.076 2.077 2.049   2.080 2.087 2.055 2.095 2.053 2.065 2.042 2.039  
MP3         2.076   2.077         2.091 2.099 2.072            
MP3=FULL         2.075   2.076         2.090 2.098 2.066            
MP4   2.328     2.082       2.094     2.098 2.105 2.077 2.112 2.077 2.084      
MP4=FULL   2.328     2.081       2.094       2.104 2.070 2.111 2.067        
B2PLYP 2.105 2.291 2.071 2.260 2.083 2.084 2.085 2.094 2.095 2.069   2.095 2.098 2.074 2.101 2.075   2.063 2.063  
B2PLYP=FULL 2.105 2.291 2.071 2.260 2.083 2.084 2.085 2.094 2.095 2.066   2.095 2.097 2.072 2.101 2.072        
B2PLYP=FULLultrafine         2.083               2.097 2.072   2.072        
Configuration interaction CID   2.298 2.057 2.265 2.067     2.075                        
CISD   2.301 2.058 2.267 2.067     2.077                        
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.330 2.068 2.296 2.079 2.080 2.081 2.090 2.090 2.069   2.094 2.102 2.073 2.108 2.073 2.081 2.063 2.062  
QCISD(T)         2.085             2.101 2.108 2.079 2.115 2.080 2.087 2.068 2.069  
QCISD(T)=FULL         2.083   2.085           2.107 2.072 2.114 2.070        
Coupled Cluster CCD   2.322 2.065 2.290 2.077 2.077 2.077 2.086 2.086 2.067   2.091 2.099 2.071 2.104 2.070 2.079 2.061 2.060  
CCSD         2.079         2.069   2.094 2.102 2.073 2.107 2.072 2.081 2.062 2.062  
CCSD=FULL         2.077         2.061   2.092 2.101 2.066 2.106 2.062        
CCSD(T)         2.084             2.100 2.108 2.079 2.115 dnf 2.087 2.068 2.068  
CCSD(T)=FULL         2.083             2.099 2.107 2.071 2.114 2.069 2.084 2.059 2.057  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z 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 2.207 2.075 2.209 2.074 2.240 2.245     2.053
density functional B3LYP 2.262 2.115 2.260 2.112 2.291 2.282     2.068
PBEPBE                 2.066
Moller Plesset perturbation MP2 2.272 2.087 2.272 2.084 2.300 2.300     2.052
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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