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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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.218 4.790
CaF Calcuium monofluoride rFCa 1.967 3.986 2.019
C12H8 biphenylene rCC 1.370 2.877 1.507
Be2 Beryllium diatomic rBeBe 2.460 3.530 1.070
C12H8 biphenylene rCC 1.372 2.436 1.064
Mg2 Magnesium diatomic rMgMg 3.891 2.866 -1.024
ClFO3 Perchloryl fluoride rClO 1.400 2.358 0.958
HClO4 perchloric acid rOCl 1.414 2.350 0.936
HClO4 perchloric acid rOCl 1.404 2.254 0.850
NaK Sodium Potassium rNaK 3.589 2.849 -0.740
Na2 Sodium diatomic rNaNa 3.079 2.359 -0.720
FO Oxygen monofluoride rFO 1.354 2.030 0.676
SO+ sulfur monoxide cation rOS 1.424 1.983 0.559
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.542 0.450
C4H6O2 2,3-Butanedione rCH 1.114 1.558 0.444
GaH Gallium monohydride rHGa 1.663 1.221 -0.442
K2 Potassium dimer rKK 3.905 3.464 -0.442
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.542 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
C2H6O2S Dimethyl sulfone rSO 1.431 1.851 0.420
NaLi lithium sodium rLiNa 2.889 2.496 -0.393
H2SO4 Sulfuric acid rSO 1.422 1.774 0.352
Be2 Beryllium diatomic rBeBe 2.460 2.112 -0.348
SO2F2 Sulfuryl fluoride rOS 1.405 1.743 0.338
C4H8O2 1,3-Dioxane rCH 1.095 1.433 0.338
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.820 0.335
B2 Boron diatomic rBB 1.590 1.259 -0.332
GaF Gallium monofluoride rFGa 1.774 1.444 -0.330
OClO Chlorine dioxide rClO 1.470 1.783 0.313
FO2 Dioxygen monofluoride rFO 1.649 1.361 -0.288
N2O3 Dinitrogen trioxide rNN 1.864 1.604 -0.260
GaO Gallium monoxide rOGa 1.743 1.494 -0.249
F2SO Thionyl Fluoride rOS 1.413 1.659 0.247
Na2Cl2 Disodium dichloride rNaCl 2.584 2.343 -0.241
NaH sodium hydride rNaH 1.887 1.654 -0.233
NaH sodium hydride rNaH 1.887 1.654 -0.233
NO3 Nitrogen trioxide rNO 1.238 1.450 0.212
Ne2+ Neon dimer cation rNeNe 1.765 1.557 -0.208
SO2Cl2 Sulfuryl chloride rSO 1.443 1.646 0.203
ClF3 Chlorine trifluoride rFCl 1.597 1.795 0.198
NCl nitrogen monochloride rNCl 1.611 1.802 0.191
Al2 Aluminum diatomic rAlAl 2.701 2.510 -0.191
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.212 0.182
SO3 Sulfur trioxide rSO 1.418 1.599 0.181
F3NO Nitrogen trifluoride oxide rNO 1.158 1.337 0.179
ClO Monochlorine monoxide rClO 1.596 1.774 0.178
ClO Monochlorine monoxide rClO 1.596 1.774 0.178
NaBr Sodium Bromide rNaBr 2.502 2.324 -0.178
CO Carbon monoxide rCO 1.128 1.305 0.177
NaF sodium fluoride rNaF 1.926 1.753 -0.173
PO Phosphorus monoxide rPO 1.476 1.647 0.171
AlN Aluminum nitride rNAl 1.786 1.624 -0.162
N2O4 Dinitrogen tetroxide rNN 1.782 1.623 -0.159
LiF lithium fluoride rLiF 1.564 1.407 -0.157
FO2 Dioxygen monofluoride rOO 1.200 1.355 0.155
LiOH lithium hydroxide rLiO 1.582 1.432 -0.149
CaCl calcium monochloride rClCa 2.437 2.583 0.146
MgH+ magnesium monohydride cation rHMg 1.652 1.507 -0.145
CCl carbon monochloride rCCl 1.649 1.793 0.143
B2 Boron diatomic rBB 1.590 1.447 -0.143
B2 Boron diatomic rBB 1.590 1.447 -0.143
GaCl3 Gallium trichloride rClGa 2.180 2.038 -0.142
LiCl- lithium chloride anion rLiCl 2.180 2.038 -0.142
NCl nitrogen monochloride rNCl 1.611 1.752 0.141
Si2 Silicon diatomic rSiSi 2.246 2.105 -0.141
NaCl Sodium Chloride rNaCl 2.361 2.220 -0.141
BrO Bromine monoxide rOBr 1.718 1.850 0.133
Si2 Silicon diatomic rSiSi 2.246 2.114 -0.132
GeH germylidene rHGe 1.588 1.457 -0.131
FNO Nitrosyl fluoride rNF 1.512 1.382 -0.130
GaF3 Gallium trifluoride rFGa 1.725 1.595 -0.130
SF4 Sulfur tetrafluoride rSF 1.545 1.675 0.130
SO2 Sulfur dioxide rSO 1.432 1.559 0.127
LiBr Lithium Bromide rLiBr 2.170 2.046 -0.124
As2 Arsenic diatomic rAsAs 2.103 1.979 -0.124
SOCl2 thionyl chloride rSO 1.443 1.566 0.123
Cl2+ chlorine diatomic cation rClCl 1.892 2.013 0.121
S2Cl2 Disulfur dichloride rSS 1.931 2.052 0.121
H2SO4 Sulfuric acid rSO 1.574 1.694 0.120
F3PO Phosphoryl fluoride rPO 1.436 1.556 0.120
Cl3PO Phosphoryl chloride rPCl 1.989 2.108 0.119
SO2F2 Sulfuryl fluoride rFS 1.530 1.645 0.115
SSO Disulfur monoxide rSO 1.456 1.570 0.114
ClS2 Sulfur chloride rSS 1.906 2.019 0.113
ClNO Nitrosyl chloride rNCl 1.975 1.862 -0.113
HClO4 perchloric acid rOCl 1.641 1.750 0.109
PCl5 Phosphorus pentachloride rPCl 2.020 2.127 0.107
GeF Germanium monofluoride rFGe 1.745 1.640 -0.106
MgF2 Magnesium fluoride rFMg 1.770 1.665 -0.105
AsN Arsenic mononitride rNAs 1.618 1.513 -0.105
OH- hydroxide anion rOH 0.964 1.068 0.104
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.851 0.099
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.481 0.099
C12H8 biphenylene rCC 1.524 1.426 -0.098
BC boron monocarbide rBC 1.491 1.394 -0.098
CH2O2 Dioxirane rOO 1.516 1.418 -0.097
F2 Fluorine diatomic rFF 1.412 1.315 -0.097
GeH3CH3 methyl germane rHGe 1.529 1.433 -0.096
CHF2Cl difluorochloromethane rCCl 1.747 1.842 0.095
HCNO fulminic acid rNO 1.199 1.294 0.095
BN boron nitride rBN 1.325 1.231 -0.094
BN boron nitride rBN 1.325 1.231 -0.094
CF2Cl2 difluorodichloromethane rCCl 1.744 1.838 0.094
C2Cl2 dichloroacetylene rCCl 1.612 1.705 0.093
NaOH sodium hydroxide rNaO 1.950 1.858 -0.092
CCl2 dichloromethylene rCCl 1.711 1.803 0.092
SF6 Sulfur Hexafluoride rSF 1.561 1.652 0.092
SCl sulfur monochloride rSCl 1.975 2.067 0.091
SCl sulfur monochloride rSCl 1.975 2.067 0.091
N2O Nitrous oxide rNO 1.184 1.275 0.091
CO+ carbon monoxide cation rCO 1.115 1.206 0.091
CO+ carbon monoxide cation rCO 1.115 1.206 0.091
MgCl2 Magnesium dichloride rMgCl 2.180 2.090 -0.090
SiH2 silicon dihydride rSiH 1.514 1.424 -0.090
LiCl lithium chloride rLiCl 2.021 1.933 -0.088
HOCO+ Hydrocarboxyl cation rCO 1.209 1.297 0.088
PO2 Phosphorus dioxide rPO 1.467 1.554 0.088
HOF Hypofluorous acid rFO 1.442 1.355 -0.087
Li2O dilithium oxide rLiO 1.606 1.519 -0.087
CHONH2 formamide rCN 1.350 1.436 0.086
CHONH2 formamide rCN 1.350 1.436 0.086
FNO Nitrosyl fluoride rNO 1.136 1.222 0.086
P2 Phosphorus diatomic rPP 1.893 1.808 -0.086
P2 Phosphorus diatomic rPP 1.893 1.808 -0.086
ClFO3 Perchloryl fluoride rFCl 1.598 1.683 0.085
LiH Lithium Hydride rLiH 1.595 1.511 -0.084
SF5Cl sulfur chloropentafluoride rFS 1.576 1.660 0.084
C12H8 biphenylene rCC 1.432 1.515 0.083
HCl+ hydrogen chloride cation rHCl 1.315 1.398 0.083
AlH+ aluminum monohydride cation rHAl 1.602 1.519 -0.083
FNO3 Fluorine nitrate rNO 1.184 1.267 0.083
F3PO Phosphoryl fluoride rPF 1.524 1.606 0.082
HN3 hydrogen azide rNH 0.975 1.056 0.081
CH2Cl chloromethyl radical rCCl 1.691 1.772 0.081
ClF3 Chlorine trifluoride rFCl 1.697 1.777 0.081
H2O2 Hydrogen peroxide rOO 1.475 1.396 -0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
CH3CH2O Ethoxy radical rCC 1.521 1.443 -0.078
PF5 Phosphorus pentafluoride rPF 1.534 1.612 0.078
Si2H6 disilane rSiSi 2.320 2.243 -0.077
Cl2 Chlorine diatomic rClCl 1.988 2.063 0.075
Cl2 Chlorine diatomic rClCl 1.988 2.063 0.075
SeO2 Selenium dioxide rSeO 1.607 1.682 0.075
ClCN chlorocyanogen rCCl 1.629 1.704 0.075
C2Cl2 dichloroacetylene rCC 1.246 1.172 -0.074
SOCl2 thionyl chloride rSCl 2.076 2.150 0.074
CH2Cl chloromethyl radical rCCl 1.691 1.765 0.074
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.149 0.073
As4 Arsenic tetramer rAsAs 2.435 2.363 -0.072
BeF2 Beryllium fluoride rBeF 1.400 1.329 -0.071
AlS Aluminum sulfide rAlS 2.029 1.958 -0.071
AsH Arsenic monohydride rHAs 1.535 1.464 -0.071
Cl3PO Phosphoryl chloride rPO 1.455 1.525 0.070
C2F6 hexafluoroethane rCC 1.560 1.630 0.070
AsH Arsenic monohydride rHAs 1.535 1.465 -0.070
NH+ imidogen cation rHN 1.070 1.140 0.070
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.330 -0.070
BC boron monocarbide rBC 1.491 1.422 -0.069
PCl phosphorus chloride rPCl 2.018 2.086 0.069
N2O3 Dinitrogen trioxide rNO 1.142 1.211 0.069
CH3NO3 Methyl nitrate rNO 1.205 1.273 0.068
CH3CF3 Ethane, 1,1,1-trifluoro- rCC 1.494 1.562 0.068
SiS silicon monosulfide rSiS 1.929 1.862 -0.068
NH2CONH2 Urea rCN 1.378 1.446 0.068
NH2CONH2 Urea rCN 1.378 1.446 0.068
MgF Magnesium monofluoride rMgF 1.750 1.682 -0.068
NO+ nitric oxide cation rNO 1.066 1.133 0.067
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.777 0.067
N2O4 Dinitrogen tetroxide rNO 1.190 1.257 0.067
C3F8 perfluoropropane rCC 1.546 1.613 0.067
HNO3 Nitric acid rNO 1.199 1.265 0.066
CaOH Calcium monohydroxide rOCa 1.976 2.041 0.065
HNO3 Nitric acid rNO 1.211 1.276 0.065
CCl2O Phosgene rCCl 1.737 1.802 0.065
NH2CONH2 Urea rCN 1.378 1.443 0.065
CH3CONH2 Acetamide rCN 1.380 1.445 0.065
F2SO Thionyl Fluoride rFS 1.585 1.650 0.065
N2O3 Dinitrogen trioxide rNO 1.202 1.267 0.065
BeF Beryllium monofluoride rBeF 1.361 1.297 -0.064
ClNO Nitrosyl chloride rNO 1.139 1.203 0.064
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.827 0.064
CH2FCl fluorochloromethane rCCl 1.762 1.825 0.063
N2F2 (Z)-Difluorodiazene rNN 1.214 1.277 0.063
CN Cyano radical rCN 1.172 1.235 0.063
SCl2 Sulfur dichloride rSCl 2.014 2.077 0.063
SCl2 Sulfur dichloride rSCl 2.014 2.077 0.063
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.358 -0.063
CH3OCl methyl hypochlorite rCO 1.389 1.452 0.063
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.827 0.062
BeO beryllium oxide rBeO 1.331 1.269 -0.062
BeO beryllium oxide rBeO 1.331 1.269 -0.062
PCl3 Phosphorus trichloride rPCl 2.043 2.104 0.061
CH3SiH3 methyl silane rSiH 1.483 1.423 -0.060
CaH Calcium monohydride rHCa 2.003 2.063 0.060
CaH Calcium monohydride rHCa 2.003 2.063 0.060
SSO Disulfur monoxide rSS 1.884 1.944 0.060
PF3 Phosphorus trifluoride rPF 1.561 1.621 0.060
P2+ phosphorus dimer cation rPP 1.986 1.926 -0.060
MgOH magnesium hydroxide rOH 0.940 0.999 0.059
CH3NO3 Methyl nitrate rNO 1.208 1.267 0.059
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.274 0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
C6H5Cl chlorobenzene rCCl 1.725 1.784 0.059
SiH4 Silane rSiH 1.480 1.422 -0.058
SiH2(CH3)2 dimethylsilane rSiH 1.482 1.424 -0.058
FNO3 Fluorine nitrate rFO 1.409 1.351 -0.058
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.555 0.057
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.410 0.057
CH2PH H2CPH rCP 1.673 1.617 -0.056
CH2PH H2CPH rCP 1.673 1.617 -0.056
C4H8O2 Ethyl acetate rCO 1.345 1.401 0.056
CHClCCl2 Trichloroethylene rCCl 1.712 1.768 0.056
SiH2Cl2 dichlorosilane rSiH 1.480 1.424 -0.056
ArH+ Argon hydride cation rHAr 1.292 1.348 0.056
SiH2 silicon dihydride rSiH 1.514 1.458 -0.056
SiH2 silicon dihydride rSiH 1.514 1.458 -0.056
HNO2 Nitrous acid rNO 1.169 1.225 0.056
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.225 0.055
C6H5NO2 Nitrobenzene rNO 1.223 1.278 0.055
CHClCCl2 Trichloroethylene rCCl 1.720 1.775 0.055
C2 Carbon diatomic rCC 1.243 1.298 0.055
ClNO2 Nitryl chloride rNO 1.202 1.257 0.055
NO2 Nitrogen dioxide rNO 1.193 1.249 0.055
HCO Formyl radical rCO 1.198 1.253 0.055
P4 Phosphorus tetramer rPP 2.210 2.155 -0.055
OH+ hydoxyl cation rHO 1.029 1.083 0.055
CH3OCHO methyl formate rCO 1.334 1.388 0.054
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.772 0.054
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.821 0.054
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.402 0.054
SiHCl3 Trichlorosilane rSiCl 2.020 2.073 0.053
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.548 0.053
FCN Cyanogen fluoride rCF 1.262 1.315 0.053
N3 azide radical rNN 1.181 1.234 0.053
O2+ diatomic oxygen cation rOO 1.116 1.170 0.053
O2+ diatomic oxygen cation rOO 1.116 1.170 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
CHONH2 formamide rCN 1.350 1.403 0.053
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.268 0.053
SiH3Cl chlorosilane rSiH 1.475 1.423 -0.052
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.078 0.052
C3H8O2 1,3-Propanediol rCH 1.140 1.088 -0.052
BS boron sulfide rBS 1.609 1.557 -0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.071 0.052
CH2CHCl Ethene, chloro- rCCl 1.726 1.778 0.052
CH2NN diazomethane rNN 1.139 1.190 0.051
CH3NO2 Methane, nitro- rNO 1.224 1.275 0.051
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.779 0.051
C2Cl4 Tetrachloroethylene rCCl 1.718 1.769 0.051
OH+ hydoxyl cation rHO 1.029 1.080 0.051
H2O2 Hydrogen peroxide rOH 0.950 1.001 0.051
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.274 0.051
CCl4 Carbon tetrachloride rCCl 1.767 1.818 0.051
CP Carbon monophosphide rCP 1.562 1.613 0.051
CF4 Carbon tetrafluoride rCF 1.315 1.366 0.051
ClF Chlorine monofluoride rFCl 1.628 1.678 0.050
262 molecules.