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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at CISD/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
CH3CH2SH ethanethiol rCH 1.095 1.816 0.721
S4 Sulfur tetramer rSS 2.155 2.848 0.693
ONNO NO dimer rNN 2.236 1.584 -0.652
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH2SH ethanethiol rCH 1.092 1.516 0.424
C2H4F2 1,2-difluoroethane rCH 1.093 1.507 0.414
S4 Sulfur tetramer rSS 2.155 2.473 0.318
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
CH3CH2SH ethanethiol rCC 1.528 1.816 0.288
Si2H2 disilyne rSiSi 2.215 1.966 -0.250
C2H2+ acetylene cation rCH 1.077 1.309 0.232
Si2H2 disilyne rSiH 1.668 1.456 -0.212
S4 Sulfur tetramer rSS 1.898 2.102 0.204
Si2H2 disilyne rSiH 1.668 1.484 -0.184
N2O4 Dinitrogen tetroxide rNN 1.782 1.622 -0.160
S4 Sulfur tetramer rSS 2.155 2.013 -0.142
Ar2 Argon diatomic rArAr 3.758 3.889 0.131
N2 Nitrogen diatomic rNN 1.213 1.089 -0.124
N2 Nitrogen diatomic rNN 1.213 1.089 -0.124
Si2H2 disilyne rSiSi 2.215 2.094 -0.121
Si2H2 disilyne rSiSi 2.215 2.106 -0.110
N2 Nitrogen diatomic rNN 1.098 1.203 0.105
N2 Nitrogen diatomic rNN 1.098 1.203 0.105
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
SiP Silicon monophosphide rSiP 2.078 1.984 -0.093
FNO Nitrosyl fluoride rNF 1.512 1.442 -0.070
NaLi lithium sodium rLiNa 2.889 2.951 0.062
HCF Fluoromethylene rCH 1.138 1.080 -0.058
H2O2 Hydrogen peroxide rOO 1.475 1.419 -0.056
ClNO Nitrosyl chloride rNCl 1.975 1.920 -0.055
F2+ flourine diatomic cation rFF 1.322 1.269 -0.053
HNO3 Nitric acid rNO 1.406 1.354 -0.052
Si2H2 disilyne rSiH 1.668 1.720 0.052
C2H2+ acetylene cation rCC 1.253 1.303 0.050
39 molecules.