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 HSEh1PBE/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.771 -0.818
CH3CH2SH ethanethiol rCH 1.095 1.891 0.796
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
CH3CH2SH ethanethiol rCC 1.528 1.891 0.363
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.390 0.350
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.436 0.349
C3H3NO Oxazole rCH 1.075 1.408 0.333
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
C4H8O2 Ethyl acetate rCO 1.203 1.495 0.292
HClO4 perchloric acid rOCl 1.641 1.924 0.283
HClO4 perchloric acid rOCl 1.404 1.683 0.279
ClF3 Chlorine trifluoride rFCl 1.597 1.856 0.260
ClF3 Chlorine trifluoride rFCl 1.597 1.856 0.260
HClO4 perchloric acid rOCl 1.414 1.673 0.259
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Mg2 Magnesium diatomic rMgMg 3.891 3.634 -0.257
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.266 0.236
SO2F2 Sulfuryl fluoride rFS 1.530 1.735 0.205
Cl2 Chlorine diatomic rClCl 1.988 2.180 0.192
SCl sulfur monochloride rSCl 1.975 2.165 0.190
SCl sulfur monochloride rSCl 1.975 2.165 0.190
SCl2 Sulfur dichloride rSCl 2.014 2.200 0.186
SO2F2 Sulfuryl fluoride rOS 1.405 1.581 0.176
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.176
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.176
F2SO Thionyl Fluoride rFS 1.585 1.757 0.171
Ar2 Argon dimer rArAr 3.758 3.927 0.169
SO2 Sulfur dioxide rSO 1.432 1.600 0.168
CaH Calcium monohydride rHCa 2.003 2.169 0.167
ClF3 Chlorine trifluoride rFCl 1.697 1.856 0.160
ClF3 Chlorine trifluoride rFCl 1.697 1.856 0.160
SF5Cl sulfur chloropentafluoride rFS 1.576 1.734 0.158
CH3OCl methyl hypochlorite rOCl 1.674 1.831 0.157
F2SO Thionyl Fluoride rOS 1.413 1.568 0.155
ClF3 Chlorine trifluoride rFCl 1.697 1.851 0.154
ClF3 Chlorine trifluoride rFCl 1.697 1.851 0.154
AlCl Aluminum monochloride rAlCl 2.130 2.278 0.147
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rSO 1.481 1.626 0.145
BrO Bromine monoxide rOBr 1.718 1.857 0.139
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
SiH2Cl2 dichlorosilane rSiCl 2.033 2.166 0.133
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.158 0.132
SF Monosulfur monofluoride rSF 1.599 1.729 0.130
LiK Lithium Potassium rLiK 3.270 3.397 0.127
SO Sulfur monoxide rOS 1.500 1.626 0.126
SO Sulfur monoxide rOS 1.500 1.626 0.126
PBr3 Phosphorus tribromide rPBr 2.220 2.345 0.125
PS phosphorus sulfide rPS 1.900 2.018 0.118
AsCl3 Arsenous trichloride rClAs 2.166 2.282 0.117
SiF3 Silicon trifluoride radical rFSi 1.565 1.680 0.115
As4 Arsenic tetramer rAsAs 2.435 2.549 0.114
GeCl Germanium monochloride rClGe 2.164 2.277 0.113
PO Phosphorus monoxide rPO 1.476 1.588 0.112
CH3CH2O Ethoxy radical rCC 1.521 1.411 -0.110
SiF2 Silicon difluoride rFSi 1.590 1.699 0.109
CO Carbon monoxide rCO 1.128 1.234 0.106
NS Mononitrogen monosulfide rNS 1.497 1.598 0.101
K2 Potassium dimer rKK 3.905 4.006 0.101
C12H8 biphenylene rCC 1.524 1.428 -0.096
HOBr Hypobromous acid rBrO 1.834 1.926 0.092
C3H3NO Oxazole rCN 1.395 1.305 -0.090
SiP Silicon monophosphide rSiP 2.078 2.168 0.090
Li2 Lithium diatomic rLiLi 2.673 2.763 0.090
GeCl2 Germanium dichloride rClGe 2.186 2.275 0.089
GaCl Gallium monochloride rClGa 2.202 2.290 0.088
C2 Carbon diatomic rCC 1.243 1.326 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
C12H8 biphenylene rCC 1.432 1.510 0.078
P2 Phosphorus diatomic rPP 1.893 1.972 0.078
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.162 -0.078
LiCl lithium chloride rLiCl 2.021 2.097 0.076
AlC Aluminum carbide rCAl 1.955 2.030 0.075
Be2 Beryllium diatomic rBeBe 2.460 2.533 0.073
LiS Lithium monosulfide rLiS 2.150 2.222 0.073
BeCl2 Beryllium chloride rBeCl 1.750 1.822 0.072
CH3CH2SH ethanethiol rCS 1.820 1.891 0.071
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.860 0.070
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.832 0.067
B2 Boron diatomic rBB 1.590 1.657 0.067
HCCCl Chloroacetylene rCCl 1.637 1.700 0.064
Ne2+ Neon dimer cation rNeNe 1.765 1.828 0.063
CH3OCl methyl hypochlorite rCO 1.389 1.449 0.060
FO Oxygen monofluoride rFO 1.354 1.414 0.060
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.480 0.059
BF Boron monofluoride rBF 1.267 1.324 0.058
B2 Boron diatomic rBB 1.590 1.533 -0.057
AsF Arsenic monofluoride rFAs 1.736 1.793 0.057
FCO Carbonyl fluoride rCF 1.326 1.382 0.056
SiH Silylidyne rSiH 1.520 1.575 0.055
CH3CH2SH ethanethiol rSH 1.322 1.377 0.055
CH3CH2SH ethanethiol rSH 1.322 1.377 0.055
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
SiH+ silicon monohydride cation rHSi 1.504 1.557 0.053
BBr Boron monobromide rBBr 1.888 1.941 0.053
AlF3 Aluminum trifluoride rAlF 1.630 1.681 0.051
H2O3 Hydrogen trioxide rOO 1.428 1.478 0.050
111 molecules.