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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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 4.843 1.085
VO Vanadium monoxide rVO 1.589 0.760 -0.829
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Ne2 Neon dimer rNeNe 3.100 2.650 -0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
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 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
Al2 Aluminum diatomic rAlAl 2.701 3.085 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
Al2 Aluminum diatomic rAlAl 2.701 2.508 -0.193
Al2 Aluminum diatomic rAlAl 2.701 2.508 -0.193
ClF3 Chlorine trifluoride rFCl 1.597 1.786 0.189
ClF3 Chlorine trifluoride rFCl 1.597 1.786 0.189
Si2 Silicon diatomic rSiSi 2.246 2.063 -0.183
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
FO2 Dioxygen monofluoride rFO 1.649 1.794 0.145
ZnS Zinc sulfide rSZn 2.046 2.174 0.127
He2+ helium dimer cation rHeHe 1.081 1.196 0.115
ClFO3 Perchloryl fluoride rFCl 1.598 1.713 0.115
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
AlN Aluminum nitride rNAl 1.786 1.681 -0.106
C3H3NO Oxazole rCN 1.395 1.290 -0.105
ClS2 Sulfur chloride rSCl 2.071 2.174 0.103
C12H8 biphenylene rCC 1.524 1.422 -0.102
LiO lithium oxide rLiO 1.688 1.586 -0.102
LiO lithium oxide rLiO 1.688 1.586 -0.102
ClNO2 Nitryl chloride rNCl 1.840 1.942 0.102
SOCl2 thionyl chloride rSCl 2.076 2.169 0.093
Ne2+ Neon dimer cation rNeNe 1.765 1.857 0.092
SiP Silicon monophosphide rSiP 2.078 1.988 -0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.786 0.089
ClF3 Chlorine trifluoride rFCl 1.697 1.786 0.089
LiK Lithium Potassium rLiK 3.270 3.358 0.088
NaK Sodium Potassium rNaK 3.589 3.502 -0.087
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.117 0.087
S2Cl2 Disulfur dichloride rSCl 2.057 2.143 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
HClO4 perchloric acid rOCl 1.641 1.719 0.078
ClNO Nitrosyl chloride rNCl 1.975 2.053 0.078
BrF5 bromine pentafluoride rFBr 1.689 1.767 0.078
CO Carbon monoxide rCO 1.128 1.206 0.077
C12H8 biphenylene rCC 1.432 1.509 0.077
BC boron monocarbide rBC 1.491 1.417 -0.074
B2 Boron diatomic rBB 1.590 1.518 -0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
I2 Iodine diatomic rII 2.665 2.737 0.071
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.058 0.070
CH3OCl methyl hypochlorite rOCl 1.674 1.744 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
ICl Iodine monochloride rClI 2.321 2.390 0.069
PCl5 Phosphorus pentachloride rPCl 2.124 2.193 0.069
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.847 0.066
K2 Potassium dimer rKK 3.905 3.969 0.064
SCl2 Sulfur dichloride rSCl 2.014 2.078 0.064
SCl2 Sulfur dichloride rSCl 2.014 2.078 0.064
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.867 0.064
BrF3 Bromine trifluoride rFBr 1.721 1.784 0.063
C2 Carbon diatomic rCC 1.243 1.306 0.063
C2 Carbon diatomic rCC 1.243 1.306 0.063
IBr Iodine monobromide rBrI 2.469 2.532 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
IF Iodine monofluoride rFI 1.910 1.971 0.061
SO2F2 Sulfuryl fluoride rFS 1.530 1.591 0.061
GaAs Gallium arsenide rGaAs 2.530 2.591 0.061
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
BrCl Bromine monochloride rClBr 2.136 2.196 0.060
F2SO Thionyl Fluoride rFS 1.585 1.643 0.058
HClO4 perchloric acid rOCl 1.404 1.460 0.056
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.094 0.056
Cl2+ chlorine diatomic cation rClCl 1.892 1.947 0.056
GaCl Gallium monochloride rClGa 2.202 2.257 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
GaAs Gallium arsenide rGaAs 2.530 2.585 0.055
OClO Chlorine dioxide rClO 1.470 1.525 0.055
OClO Chlorine dioxide rClO 1.470 1.525 0.055
H2S2 Disulfane rSS 2.056 2.110 0.054
GeCl Germanium monochloride rClGe 2.164 2.217 0.053
PCl3 Phosphorus trichloride rPCl 2.043 2.096 0.053
PCl5 Phosphorus pentachloride rPCl 2.020 2.073 0.053
ClF Chlorine monofluoride rFCl 1.628 1.681 0.053
BrNO Nitrosyl bromide rNBr 2.140 2.193 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
PBr3 Phosphorus tribromide rPBr 2.220 2.273 0.053
Br2 Bromine diatomic rBrBr 2.281 2.334 0.053
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
Cl3PO Phosphoryl chloride rPCl 1.989 2.041 0.052
S8 Octasulfur rSS 2.059 2.110 0.051
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.840 0.050
127 molecules.