return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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 TPSSh/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.909 0.814
VO Vanadium monoxide rVO 1.589 0.776 -0.814
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.549 0.458
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
Be2 Beryllium diatomic rBeBe 2.460 2.035 -0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
CH3CH2SH ethanethiol rCC 1.528 1.909 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.452 0.365
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.398 0.358
C3H3NO Oxazole rCH 1.075 1.415 0.340
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.537 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
ClF3 Chlorine trifluoride rFCl 1.597 1.877 0.280
ClF3 Chlorine trifluoride rFCl 1.597 1.877 0.280
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.303 0.272
Mg2 Magnesium diatomic rMgMg 3.891 3.629 -0.262
Ar2 Argon dimer rArAr 3.758 4.016 0.258
Cl2 Chlorine diatomic rClCl 1.988 2.196 0.208
ClF3 Chlorine trifluoride rFCl 1.597 1.803 0.206
ClF3 Chlorine trifluoride rFCl 1.597 1.803 0.206
SCl sulfur monochloride rSCl 1.975 2.179 0.203
SCl sulfur monochloride rSCl 1.975 2.179 0.203
SCl2 Sulfur dichloride rSCl 2.014 2.217 0.203
ClF3 Chlorine trifluoride rFCl 1.697 1.877 0.180
ClF3 Chlorine trifluoride rFCl 1.697 1.877 0.180
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.175
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.175
SF5Cl sulfur chloropentafluoride rFS 1.576 1.750 0.174
CaH Calcium monohydride rHCa 2.003 2.168 0.166
SO Sulfur monoxide rSO 1.481 1.641 0.159
SO Sulfur monoxide rSO 1.481 1.641 0.159
BrO Bromine monoxide rOBr 1.718 1.867 0.150
AlCl Aluminum monochloride rAlCl 2.130 2.278 0.148
C5H8O Cyclopentanone rCH 1.095 1.241 0.146
SF Monosulfur monofluoride rSF 1.599 1.741 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.140
SO Sulfur monoxide rOS 1.500 1.641 0.140
SiH2Cl2 dichlorosilane rSiCl 2.033 2.173 0.140
PS phosphorus sulfide rPS 1.900 2.029 0.129
AsCl3 Arsenous trichloride rClAs 2.166 2.293 0.127
SiF3 Silicon trifluoride radical rFSi 1.565 1.687 0.122
NS Mononitrogen monosulfide rNS 1.497 1.611 0.114
HOBr Hypobromous acid rBrO 1.834 1.943 0.109
Ne2+ Neon dimer cation rNeNe 1.765 1.865 0.100
SiP Silicon monophosphide rSiP 2.078 2.175 0.098
C2 Carbon diatomic rCC 1.243 1.333 0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.547 0.090
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.880 0.090
CH3CH2SH ethanethiol rCS 1.820 1.909 0.089
P2 Phosphorus diatomic rPP 1.893 1.979 0.086
C3H3NO Oxazole rCN 1.395 1.313 -0.083
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.502 0.081
LiCl lithium chloride rLiCl 2.021 2.101 0.080
LiS Lithium monosulfide rLiS 2.150 2.228 0.078
FO Oxygen monofluoride rFO 1.354 1.431 0.077
AlC Aluminum carbide rCAl 1.955 2.032 0.077
B2 Boron diatomic rBB 1.590 1.664 0.074
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.168 -0.072
HCCCl Chloroacetylene rCCl 1.637 1.709 0.072
FCO Carbonyl fluoride rCF 1.326 1.398 0.072
HO2 Hydroperoxy radical rOO 1.331 1.402 0.072
AsF Arsenic monofluoride rFAs 1.736 1.799 0.063
H2O2 Hydrogen peroxide rOO 1.475 1.535 0.060
CH2NOH formaldoxime rN-O 1.408 1.468 0.060
F2 Fluorine diatomic rFF 1.412 1.471 0.059
NaS Sodium sulfide rNaS 2.489 2.547 0.058
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.376 0.057
NaCl Sodium Chloride rNaCl 2.361 2.417 0.056
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
O2 Oxygen diatomic rOO 1.208 1.262 0.054
82 molecules.