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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 G3B3

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.460 2.000
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.802 0.978
H2ONH3 Water Ammonia Dimer rNH 2.983 2.055 -0.928
Be2 Beryllium diatomic rBeBe 2.460 1.559 -0.901
CH3CH2SH ethanethiol rCH 1.095 1.849 0.754
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
ONNO NO dimer rNN 2.236 1.592 -0.644
C3H6O 2-Propen-1-ol rOH 0.960 1.503 0.543
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.542 0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.094 -0.446
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
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 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.526 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
Al2 Aluminum diatomic rAlAl 2.701 3.065 0.364
CH3CH2SH ethanethiol rCC 1.528 1.849 0.321
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.406 0.319
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C3H3NO Oxazole rCH 1.075 1.391 0.316
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
Mg2 Magnesium diatomic rMgMg 3.891 4.185 0.294
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
C4H8O2 Ethyl acetate rCO 1.203 1.491 0.288
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
C4H4N2O2 Uracil rHN 0.836 1.010 0.174
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
He2+ helium dimer cation rHeHe 1.081 1.220 0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
C4H4N2O2 Uracil rHN 0.877 1.014 0.137
BrF3 Bromine trifluoride rFBr 1.721 1.854 0.133
HF Hydrogen fluoride rHF 0.917 1.047 0.130
C4H4N2O2 Uracil rHC 0.957 1.086 0.129
K2 Potassium dimer rKK 3.905 4.021 0.116
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
Ne2 Neon dimer rNeNe 3.100 2.988 -0.112
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
C3H3NO Oxazole rCN 1.395 1.294 -0.101
C12H8 biphenylene rCC 1.524 1.427 -0.097
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
CO Carbon monoxide rCO 1.128 1.211 0.083
SiP Silicon monophosphide rSiP 2.078 1.995 -0.083
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
B2 Boron diatomic rBB 1.590 1.510 -0.080
FO2 Dioxygen monofluoride rFO 1.649 1.571 -0.078
SCl sulfur monochloride rSCl 1.975 2.053 0.077
C2H2O4 Oxalic Acid rCC 1.544 1.468 -0.076
SO Sulfur monoxide rSO 1.481 1.557 0.076
SO Sulfur monoxide rSO 1.481 1.557 0.076
ClS2 Sulfur chloride rSCl 2.071 2.146 0.075
C12H8 biphenylene rCC 1.432 1.504 0.072
ClNO2 Nitryl chloride rNCl 1.840 1.912 0.072
SOCl2 thionyl chloride rSCl 2.076 2.147 0.071
BC boron monocarbide rBC 1.491 1.421 -0.071
C2 Carbon diatomic rCC 1.243 1.311 0.068
C2 Carbon diatomic rCC 1.243 1.311 0.068
B2 Boron diatomic rBB 1.590 1.524 -0.066
KF Potassium Fluoride rKF 2.171 2.106 -0.066
LiK Lithium Potassium rLiK 3.270 3.335 0.065
S2Cl2 Disulfur dichloride rSCl 2.057 2.121 0.064
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.844 0.063
BrF5 bromine pentafluoride rFBr 1.689 1.752 0.063
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.864 0.061
SiP Silicon monophosphide rSiP 2.078 2.017 -0.060
H2S Hydrogen sulfide rSH 1.336 1.394 0.058
PBr3 Phosphorus tribromide rPBr 2.220 2.279 0.058
CaF Calcium monofluoride rFCa 1.967 1.910 -0.057
BrCl Bromine monochloride rClBr 2.136 2.193 0.057
BN boron nitride rBN 1.325 1.268 -0.057
SO Sulfur monoxide rOS 1.500 1.557 0.057
SO Sulfur monoxide rOS 1.500 1.557 0.057
GaAs Gallium arsenide rGaAs 2.530 2.585 0.055
GeCl Germanium monochloride rClGe 2.164 2.219 0.055
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
H2SO4 Sulfuric acid rSO 1.574 1.628 0.054
BN boron nitride rBN 1.325 1.271 -0.054
ClFO3 Perchloryl fluoride rClO 1.400 1.454 0.054
OClO Chlorine dioxide rClO 1.470 1.523 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
AsCl3 Arsenous trichloride rClAs 2.166 2.219 0.053
PCl5 Phosphorus pentachloride rPCl 2.124 2.177 0.053
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.527 -0.053
MgOH magnesium hydroxide rMgO 1.767 1.820 0.053
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
Br2 Bromine diatomic rBrBr 2.281 2.333 0.052
GaAs Gallium arsenide rGaAs 2.530 2.582 0.052
S2Cl2 Disulfur dichloride rSS 1.931 1.982 0.051
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
PCl5 Phosphorus pentachloride rPCl 2.020 2.070 0.050
114 molecules.