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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 B3LYP/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClS2 Sulfur chloride rSS 1.906 3.558 1.652
HBO Boron hydride oxide rBO 1.200 2.382 1.182
VO Vanadium monoxide rVO 1.589 0.762 -0.827
CH3CH2SH ethanethiol rCH 1.095 1.852 0.757
CH3CH2SH ethanethiol rCH 1.095 1.847 0.752
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.100 -0.440
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
Ar2 Argon dimer rArAr 3.758 4.190 0.432
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
Al2 Aluminum diatomic rAlAl 2.701 3.089 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
CH3CH2SH ethanethiol rCC 1.528 1.852 0.324
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.408 0.321
CH3CH2SH ethanethiol rCC 1.528 1.847 0.319
C3H3NO Oxazole rCH 1.075 1.392 0.317
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.321 0.281
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
Al2 Aluminum diatomic rAlAl 2.701 2.522 -0.179
Al2 Aluminum diatomic rAlAl 2.701 2.522 -0.179
Si2 Silicon diatomic rSiSi 2.246 2.081 -0.165
CH3CH2O Ethoxy radical rCC 1.521 1.366 -0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.112 -0.128
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
ClFO3 Perchloryl fluoride rFCl 1.598 1.712 0.114
C3H3NO Oxazole rCN 1.395 1.296 -0.099
C12H8 biphenylene rCC 1.524 1.426 -0.098
ClNO2 Nitryl chloride rNCl 1.840 1.937 0.097
AlN Aluminum nitride rNAl 1.786 1.697 -0.090
HClO4 perchloric acid rOCl 1.641 1.729 0.088
SOCl2 thionyl chloride rSCl 2.076 2.162 0.086
CO Carbon monoxide rCO 1.128 1.213 0.085
SO2F2 Sulfuryl fluoride rFS 1.530 1.613 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
C12H8 biphenylene rCC 1.432 1.512 0.080
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.109 0.079
BrF5 bromine pentafluoride rFBr 1.689 1.767 0.078
Ne2+ Neon dimer cation rNeNe 1.765 1.841 0.076
SiP Silicon monophosphide rSiP 2.078 2.003 -0.075
HClO4 perchloric acid rOCl 1.404 1.479 0.075
S2Cl2 Disulfur dichloride rSCl 2.057 2.131 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
ClF3 Chlorine trifluoride rFCl 1.597 1.669 0.072
ClF3 Chlorine trifluoride rFCl 1.597 1.669 0.072
SiF3 Silicon trifluoride radical rFSi 1.565 1.637 0.072
H2SO4 Sulfuric acid rSO 1.574 1.645 0.071
F2SO Thionyl Fluoride rFS 1.585 1.657 0.071
CH3OCl methyl hypochlorite rOCl 1.674 1.745 0.071
OClO Chlorine dioxide rClO 1.470 1.540 0.070
OClO Chlorine dioxide rClO 1.470 1.540 0.070
GaAs Gallium arsenide rGaAs 2.530 2.599 0.069
Si2 Silicon diatomic rSiSi 2.246 2.178 -0.068
SF4 Sulfur tetrafluoride rSF 1.545 1.613 0.068
AlCl Aluminum monochloride rAlCl 2.130 2.198 0.067
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.848 0.067
Cl3PO Phosphoryl chloride rPCl 1.989 2.056 0.067
ClFO3 Perchloryl fluoride rClO 1.400 1.466 0.066
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.869 0.066
PF+ phosphorus monofluoride cation rFP 1.500 1.566 0.066
BHCl2 Borane, dichloro- rBH 1.130 1.195 0.065
SiF2 Silicon difluoride rFSi 1.590 1.655 0.065
PCl5 Phosphorus pentachloride rPCl 2.020 2.085 0.065
PF3 Phosphorus trifluoride rFP 1.561 1.625 0.064
F3PO Phosphoryl fluoride rFP 1.524 1.588 0.064
He2+ helium dimer cation rHeHe 1.081 1.145 0.064
BC boron monocarbide rBC 1.491 1.428 -0.064
BrF3 Bromine trifluoride rFBr 1.721 1.784 0.063
B2 Boron diatomic rBB 1.590 1.653 0.063
B2 Boron diatomic rBB 1.590 1.652 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
SiF silicon monofluoride rSiF 1.604 1.666 0.061
SiF silicon monofluoride rSiF 1.604 1.666 0.061
HCO Formyl radical rCH 1.080 1.140 0.060
HCO Formyl radical rCH 1.080 1.140 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.073 0.059
SCl2 Sulfur dichloride rSCl 2.014 2.073 0.059
PF5 Phosphorus pentafluoride rPF 1.534 1.593 0.059
PCl3 Phosphorus trichloride rPCl 2.043 2.102 0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.809 0.059
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
SiF4 Silicon tetrafluoride rSiF 1.554 1.612 0.058
GaCl Gallium monochloride rClGa 2.202 2.260 0.058
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
SF2 sulfur difluoride rSF 1.587 1.645 0.058
SiH3F monofluorosilane rSiF 1.595 1.652 0.058
BrCl Bromine monochloride rClBr 2.136 2.193 0.057
S2Cl2 Disulfur dichloride rSS 1.931 1.988 0.057
PO- phosphorus monoxide anion rOP 1.540 1.597 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.082 0.056
PCl5 Phosphorus pentachloride rPCl 2.124 2.180 0.056
GeCl Germanium monochloride rClGe 2.164 2.219 0.056
PF phosphorus monofluoride rFP 1.593 1.648 0.055
C2H6O2S Dimethyl sulfone rSO 1.431 1.486 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
HPO HPO rPH 1.433 1.488 0.055
Cl2+ chlorine diatomic cation rClCl 1.892 1.946 0.055
HClO4 perchloric acid rOCl 1.414 1.469 0.055
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.093 0.055
SF6 Sulfur Hexafluoride rSF 1.561 1.615 0.055
PBr3 Phosphorus tribromide rPBr 2.220 2.274 0.054
Br2 Bromine diatomic rBrBr 2.281 2.335 0.054
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.843 0.053
AlF Aluminum monofluoride rAlF 1.654 1.708 0.053
SSO Disulfur monoxide rSS 1.884 1.937 0.053
BrO Bromine monoxide rOBr 1.718 1.771 0.053
NCl nitrogen monochloride rNCl 1.611 1.664 0.053
PF phosphorus monofluoride rFP 1.593 1.646 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
SiHCl3 Trichlorosilane rSiCl 2.020 2.073 0.053
BN boron nitride rBN 1.325 1.272 -0.053
BN boron nitride rBN 1.325 1.272 -0.053
SiH2Cl2 dichlorosilane rSiCl 2.033 2.085 0.052
SiH2Cl2 dichlorosilane rSiCl 2.033 2.085 0.052
SF5Cl sulfur chloropentafluoride rFS 1.576 1.627 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
H2S2 Disulfane rSS 2.056 2.108 0.051
PCl phosphorus chloride rPCl 2.018 2.069 0.051
ClF Chlorine monofluoride rFCl 1.628 1.679 0.051
SiCl2 Dichlorosilylene rSiCl 2.076 2.127 0.051
SO3 Sulfur trioxide rSO 1.418 1.468 0.050
S8 Octasulfur rSS 2.059 2.109 0.050
SF4 Sulfur tetrafluoride rSF 1.646 1.696 0.050
157 molecules.