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IV.D.7. (XVIII.A.2.)

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 HF/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.200 4.772
Li2 Lithium diatomic rLiLi 2.673 7.007 4.334
Li2 Lithium diatomic rLiLi 2.673 7.007 4.334
C3H6O 2-Propen-1-ol rCH 1.078 5.201 4.123
C3H6O 2-Propen-1-ol rCH 1.078 4.782 3.704
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.293 2.783
C3H6O 2-Propen-1-ol rCC 1.337 4.091 2.754
C3H6O 2-Propen-1-ol rCC 1.337 4.041 2.704
C3H6O 2-Propen-1-ol rCH 1.096 3.473 2.377
C5H8 Ethenylcyclopropane rCC 1.475 3.759 2.284
HClO4 perchloric acid rHO 0.980 3.168 2.188
Be2 Beryllium diatomic rBeBe 2.460 4.619 2.159
Be2 Beryllium diatomic rBeBe 2.460 4.615 2.155
C3H6O 2-Propen-1-ol rCH 1.102 3.200 2.098
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.461 1.929
H2SO4 Sulfuric acid rOH 0.970 2.829 1.859
C6H8 1,3-Cyclohexadiene rCC 1.521 3.374 1.853
C5H11N Piperidine rNH 1.015 2.778 1.763
C4H8S Thiophene, tetrahydro- rCC 1.532 3.292 1.760
C3H6O 2-Propen-1-ol rCC 1.502 3.200 1.698
CH2CHCH2CH3 1-Butene rCH 1.095 2.779 1.684
C3H6O 2-Propen-1-ol rCH 1.096 2.764 1.668
C3H6O 2-Propen-1-ol rCC 1.502 3.127 1.625
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.672 1.546
C3H6O 2-Propen-1-ol rCH 1.102 2.627 1.525
C3H6O 2-Propen-1-ol rCH 1.092 2.584 1.492
C12H8 biphenylene rCC 1.370 2.859 1.489
C5H8O Cyclopentanone rCO 1.215 2.680 1.465
CHCCH2CH3 1-Butyne rCC 1.217 2.660 1.443
C3H6O 2-Propen-1-ol rCH 1.092 2.500 1.408
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.506 1.391
C5H11N Piperidine rCN 1.472 2.842 1.370
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
CH2CHCH2CH3 1-Butene rCC 1.493 2.849 1.356
C6H8 1,3-Cyclohexadiene rCH 1.090 2.427 1.337
FO2 Dioxygen monofluoride rFO 1.649 2.975 1.326
FO2 Dioxygen monofluoride rFO 1.649 2.975 1.326
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.407 1.290
C6H8 1,3-Cyclohexadiene rCH 1.100 2.235 1.135
C6H6 Fulvene rCH 1.130 2.260 1.130
C3H6O 2-Propen-1-ol rCO 1.428 2.505 1.077
C3H6O 2-Propen-1-ol rCO 1.428 2.495 1.067
C12H8 biphenylene rCC 1.372 2.423 1.051
C5H11N Piperidine rCC 1.531 2.550 1.019
C6H6 Fulvene rCH 1.080 2.095 1.015
C5H8O Cyclopentanone rCC 1.504 2.436 0.932
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.349 0.919
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.348 0.918
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.348 0.918
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
C5H8O Cyclopentanone rCC 1.557 2.417 0.860
C3H6O 2-Propen-1-ol rCH 1.091 1.836 0.745
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.155 0.743
C3H6O 2-Propen-1-ol rCH 1.091 1.829 0.738
C6H8 1,3-Cyclohexadiene rCC 1.466 2.202 0.736
ONNO NO dimer rNN 2.236 1.508 -0.728
ONNO NO dimer rNN 2.236 1.508 -0.728
ONNO NO dimer rNN 2.236 1.508 -0.728
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.169 0.723
C4H8S Thiophene, tetrahydro- rCH 1.117 1.831 0.714
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.171 0.679
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.041 0.629
CHCCH2CH3 1-Butyne rCC 1.544 2.159 0.615
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
C6H8 1,3-Cyclohexadiene rCC 1.536 1.077 -0.459
CH2CHCH2CH3 1-Butene rCC 1.536 1.079 -0.457
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.464 0.416
Ne2 Neon dimer rNeNe 3.100 2.686 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
C5H11N Piperidine rCH 1.105 1.494 0.389
C4H8S Thiophene, tetrahydro- rCS 1.835 2.154 0.319
CH3OC2H5 Ethane, methoxy- rCH 1.097 1.398 0.301
K2 Potassium dimer rKK 3.905 4.204 0.299
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
C4H8O2 1,3-Dioxane rCH 1.095 1.384 0.289
C4H8O2 1,3-Dioxane rCH 1.095 1.384 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
C6H8 1,3-Cyclohexadiene rCC 1.349 1.076 -0.273
CH2CHCH2CH3 1-Butene rCC 1.342 1.084 -0.258
B2 Boron diatomic rBB 1.590 1.341 -0.249
HClO4 perchloric acid rOCl 1.641 1.407 -0.234
C3H7SH 1-Propanethiol rSH 1.336 1.124 -0.212
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.033 0.209
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
HClO4 perchloric acid rOCl 1.414 1.600 0.186
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
C4H4N2O2 Uracil rHN 0.836 0.995 0.159
C5H8 Ethenylcyclopropane rCC 1.334 1.493 0.159
C6H6 Fulvene rCC 1.476 1.323 -0.153
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.392 -0.148
CaCl calcium monochloride rClCa 2.437 2.583 0.146
C4H4N2O2 Uracil rHC 0.931 1.070 0.139
C6H6 Fulvene rCC 1.470 1.331 -0.139
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
B2 Boron diatomic rBB 1.590 1.459 -0.131
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
P2+ phosphorus dimer cation rPP 1.986 1.859 -0.127
C6H6 Fulvene rCC 1.349 1.474 0.125
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
C4H4N2O2 Uracil rHN 0.877 0.999 0.122
CaH Calcium monohydride rHCa 2.003 2.124 0.121
CaH Calcium monohydride rHCa 2.003 2.124 0.121
CaH Calcium monohydride rHCa 2.003 2.124 0.121
C6H6 Fulvene rCC 1.355 1.471 0.116
C4H4N2O2 Uracil rHC 0.957 1.073 0.116
C12H8 biphenylene rCC 1.524 1.410 -0.114
NaLi lithium sodium rLiNa 2.889 2.999 0.110
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
CH3CH2SH ethanethiol rCS 1.820 1.929 0.109
KCl Potassium Chloride rKCl 2.667 2.771 0.104
KCl Potassium Chloride rKCl 2.667 2.771 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
NaK Sodium Potassium rNaK 3.589 3.688 0.099
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
HNO2 Nitrous acid rNO 1.442 1.347 -0.095
HNO2 Nitrous acid rNO 1.442 1.347 -0.095
C5H8O Cyclopentanone rCH 1.095 1.189 0.094
CaOH Calcium monohydroxide rOCa 1.976 2.070 0.094
BN boron nitride rBN 1.325 1.239 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
B2 Boron diatomic rBB 1.590 1.506 -0.084
LiO lithium oxide rLiO 1.688 1.605 -0.083
LiO lithium oxide rLiO 1.688 1.605 -0.083
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
KH Potassium hydride rHK 2.243 2.322 0.080
KH Potassium hydride rHK 2.243 2.322 0.080
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.328 -0.079
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.328 -0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.328 -0.079
B2 Boron diatomic rBB 1.590 1.669 0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
H2O2 Hydrogen peroxide rOO 1.475 1.396 -0.079
H2O2 Hydrogen peroxide rOO 1.475 1.397 -0.078
H2O2 Hydrogen peroxide rOO 1.475 1.397 -0.078
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.323 -0.077
BrF3 Bromine trifluoride rFBr 1.721 1.797 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
O3 Ozone rOO 1.278 1.204 -0.074
O3 Ozone rOO 1.278 1.204 -0.074
O3 Ozone rOO 1.278 1.204 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.326 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.326 -0.074
KBr Potassium Bromide rKBr 2.821 2.894 0.073
KBr Potassium Bromide rKBr 2.821 2.894 0.073
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
Ne2+ Neon dimer cation rNeNe 1.765 1.693 -0.072
HNO3 Nitric acid rNO 1.406 1.334 -0.072
HNO3 Nitric acid rNO 1.406 1.334 -0.072
HNO3 Nitric acid rNO 1.406 1.334 -0.072
C12H8 biphenylene rCC 1.432 1.504 0.072
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.896 0.072
CH3NO3 Methyl nitrate rNO 1.402 1.330 -0.072
CH3NO3 Methyl nitrate rNO 1.402 1.330 -0.072
BO2 Boron dioxide rBO 1.265 1.194 -0.071
BO2 Boron dioxide rBO 1.265 1.194 -0.071
CH3NO3 Methyl nitrate rNO 1.402 1.331 -0.071
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
PCl5 Phosphorus pentachloride rPCl 2.214 2.146 -0.068
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
PCl5 Phosphorus pentachloride rPCl 2.214 2.146 -0.068
PCl5 Phosphorus pentachloride rPCl 2.214 2.146 -0.068
CO Carbon monoxide rCO 1.128 1.196 0.068
Cu2 Copper dimer rCuCu 2.220 2.152 -0.068
C3H7SH 1-Propanethiol rCS 1.820 1.753 -0.067
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
HOF Hypofluorous acid rFO 1.442 1.375 -0.067
HOF Hypofluorous acid rFO 1.442 1.375 -0.067
C2Cl2 dichloroacetylene rCC 1.246 1.180 -0.066
C2Cl2 dichloroacetylene rCC 1.246 1.180 -0.066
CaF Calcuium monofluoride rFCa 1.967 2.032 0.065
HCF Fluoromethylene rCH 1.138 1.074 -0.064
SF5Cl sulfur chloropentafluoride rFS 1.576 1.640 0.064
ClOOCl Dichlorine dioxide rOO 1.426 1.364 -0.062
HOF Hypofluorous acid rFO 1.442 1.380 -0.062
CH3CH2SH ethanethiol rSH 1.322 1.383 0.061
BrO Bromine monoxide rOBr 1.718 1.778 0.061
PS phosphorus sulfide rPS 1.900 1.960 0.060
PS phosphorus sulfide rPS 1.900 1.960 0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.121 -0.059
FNO3 Fluorine nitrate rFO 1.409 1.350 -0.059
FNO3 Fluorine nitrate rFO 1.409 1.350 -0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
GaO Gallium monoxide rOGa 1.743 1.802 0.059
HNO Nitrosyl hydride rNH 1.090 1.032 -0.059
CuCl Copper monochloride rCuCl 2.051 2.110 0.058
CuCl Copper monochloride rCuCl 2.051 2.110 0.058
BC boron monocarbide rBC 1.491 1.434 -0.057
C3H8O2 1,3-Propanediol rCH 1.140 1.083 -0.057
AlN Aluminum nitride rNAl 1.786 1.729 -0.057
F2O Difluorine monoxide rFO 1.405 1.348 -0.057
F2O Difluorine monoxide rFO 1.405 1.349 -0.056
F2O Difluorine monoxide rFO 1.405 1.349 -0.056
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
H2O3 Hydrogen trioxide rOO 1.428 1.373 -0.055
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
C6H6 Fulvene rCH 1.130 1.076 -0.054
C6H6 Fulvene rCH 1.130 1.076 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
B3N3H6 borazine rHN 1.050 0.996 -0.054
B3N3H6 borazine rHN 1.050 0.996 -0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
CP Carbon monophosphide rCP 1.562 1.616 0.054
CP Carbon monophosphide rCP 1.562 1.616 0.054
As2 Arsenic diatomic rAsAs 2.103 2.049 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
P2+ phosphorus dimer cation rPP 1.986 1.933 -0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
C4H4N2O2 Uracil rCO 1.245 1.193 -0.052
HPO HPO rPO 1.512 1.461 -0.051
HPO HPO rPO 1.512 1.461 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.076 -0.050
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.076 -0.050
291 molecules.