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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 BLYP/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 8.914 5.023
Ar2 Argon dimer rArAr 3.758 4.911 1.153
VO Vanadium monoxide rVO 1.589 0.778 -0.812
CH3CH2SH ethanethiol rCH 1.095 1.871 0.776
C3H6O 2-Propen-1-ol rOH 0.960 1.503 0.543
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.551 0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.431 0.344
CH3CH2SH ethanethiol rCC 1.528 1.871 0.343
C3H3NO Oxazole rCH 1.075 1.400 0.325
Be2 Beryllium diatomic rBeBe 2.460 2.137 -0.323
C4H8O2 Ethyl acetate rCO 1.203 1.519 0.316
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.536 0.311
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.322 0.282
ClF3 Chlorine trifluoride rFCl 1.597 1.826 0.229
ClF3 Chlorine trifluoride rFCl 1.597 1.826 0.229
Ne2+ Neon dimer cation rNeNe 1.765 1.980 0.215
CaH Calcium monohydride rHCa 2.003 2.189 0.187
HClO4 perchloric acid rOCl 1.641 1.819 0.178
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.165 0.135
ClF3 Chlorine trifluoride rFCl 1.697 1.826 0.129
ClF3 Chlorine trifluoride rFCl 1.697 1.826 0.129
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.113 -0.127
LiK Lithium Potassium rLiK 3.270 3.397 0.127
C5H8O Cyclopentanone rCH 1.095 1.218 0.123
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
Be2 Beryllium diatomic rBeBe 2.460 2.346 -0.114
SO2F2 Sulfuryl fluoride rFS 1.530 1.644 0.114
ClF3 Chlorine trifluoride rFCl 1.697 1.808 0.112
ClF3 Chlorine trifluoride rFCl 1.697 1.808 0.112
F2SO Thionyl Fluoride rFS 1.585 1.696 0.110
HClO4 perchloric acid rOCl 1.404 1.508 0.104
K2 Potassium dimer rKK 3.905 4.006 0.101
Cl2 Chlorine diatomic rClCl 1.988 2.088 0.100
GaAs Gallium arsenide rGaAs 2.530 2.625 0.095
SCl2 Sulfur dichloride rSCl 2.014 2.109 0.095
C3H3NO Oxazole rCN 1.395 1.302 -0.093
CHCCH2CH3 1-Butyne rCC 1.457 1.550 0.093
CO Carbon monoxide rCO 1.128 1.221 0.092
C12H8 biphenylene rCC 1.524 1.432 -0.092
GaAs Gallium arsenide rGaAs 2.530 2.620 0.090
PBr3 Phosphorus tribromide rPBr 2.220 2.309 0.088
SCl sulfur monochloride rSCl 1.975 2.062 0.087
SCl sulfur monochloride rSCl 1.975 2.062 0.086
C12H8 biphenylene rCC 1.432 1.516 0.084
SF5Cl sulfur chloropentafluoride rFS 1.576 1.659 0.083
HClO4 perchloric acid rOCl 1.414 1.496 0.082
AsCl3 Arsenous trichloride rClAs 2.166 2.245 0.079
GaCl Gallium monochloride rClGa 2.202 2.277 0.075
GeCl Germanium monochloride rClGe 2.164 2.238 0.074
C2 Carbon diatomic rCC 1.243 1.313 0.071
SF Monosulfur monofluoride rSF 1.599 1.669 0.069
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
HOBr Hypobromous acid rBrO 1.834 1.902 0.068
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.093 0.067
AlCl Aluminum monochloride rAlCl 2.130 2.197 0.067
SO2 Sulfur dioxide rSO 1.432 1.498 0.066
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
As4 Arsenic tetramer rAsAs 2.435 2.497 0.062
SiH2Cl2 dichlorosilane rSiCl 2.033 2.094 0.061
GeF Germanium monofluoride rFGe 1.745 1.806 0.060
AsF Arsenic monofluoride rFAs 1.736 1.796 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
GaF Gallium monofluoride rFGa 1.774 1.834 0.059
BrO Bromine monoxide rOBr 1.718 1.776 0.058
F2SO Thionyl Fluoride rOS 1.413 1.470 0.057
AsF Arsenic monofluoride rFAs 1.736 1.793 0.057
SO2F2 Sulfuryl fluoride rOS 1.405 1.460 0.055
B2 Boron diatomic rBB 1.590 1.643 0.053
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.474 0.053
CH3CH2SH ethanethiol rCS 1.820 1.871 0.051
85 molecules.