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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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.531 -1.360
BrO Bromine monoxide rOBr 1.718 2.945 1.227
ClO Monochlorine monoxide rClO 1.596 2.788 1.192
ClF+ clorine monofluoride cation rFCl 1.448 2.597 1.149
H2ONH3 Water Ammonia Dimer rNH 2.983 1.934 -1.049
NCl nitrogen monochloride rNCl 1.611 2.654 1.043
FO Oxygen monofluoride rFO 1.354 2.369 1.015
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.368 0.938
ClFO3 Perchloryl fluoride rClO 1.400 2.301 0.901
SCl sulfur monochloride rSCl 1.975 2.654 0.678
Be2 Beryllium diatomic rBeBe 2.460 1.792 -0.668
ONNO NO dimer rNN 2.236 1.708 -0.528
Al2 Aluminum diatomic rAlAl 2.701 3.193 0.492
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.544 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.538 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.525 0.411
PS phosphorus sulfide rPS 1.900 2.281 0.381
C4H8O2 1,3-Dioxane rCH 1.095 1.420 0.325
ClS2 Sulfur chloride rSS 1.906 2.211 0.305
S2Cl2 Disulfur dichloride rSS 1.931 2.216 0.285
NS Mononitrogen monosulfide rNS 1.497 1.781 0.283
CaCl calcium monochloride rClCa 2.437 2.683 0.246
Cu2 Copper dimer rCuCu 2.220 2.461 0.241
B2 Boron diatomic rBB 1.590 1.349 -0.241
NO3 Nitrogen trioxide rNO 1.238 1.478 0.240
PCl phosphorus chloride rPCl 2.018 2.256 0.238
OClO Chlorine dioxide rClO 1.470 1.693 0.224
SOCl2 thionyl chloride rSCl 2.076 2.289 0.213
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.246 0.208
SCl2 Sulfur dichloride rSCl 2.014 2.222 0.208
H2S2 HSSH rSS 2.056 2.264 0.208
CCl carbon monochloride rCCl 1.649 1.856 0.207
Cl2 Chlorine diatomic rClCl 1.988 2.193 0.205
PCl phosphorus chloride rPCl 2.018 2.222 0.204
Cl2+ chlorine diatomic cation rClCl 1.892 2.095 0.204
P4 Phosphorus tetramer rPP 2.210 2.413 0.203
SSO Disulfur monoxide rSS 1.884 2.084 0.199
I2 Iodine diatomic rII 2.665 2.865 0.199
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.678 0.193
N2O3 Dinitrogen trioxide rNN 1.864 1.672 -0.192
SiN Silicon nitride rSiN 1.575 1.765 0.190
S8 Octasulfur rSS 2.059 2.246 0.187
PO Phosphorus monoxide rPO 1.476 1.657 0.181
BrCl Bromine monochloride rClBr 2.136 2.317 0.181
Cl3PO Phosphoryl chloride rPCl 1.989 2.169 0.180
SiCl Clorosilylidyne rSiCl 2.061 2.241 0.179
PCl3 Phosphorus trichloride rPCl 2.043 2.220 0.177
KBr Potassium Bromide rKBr 2.821 2.998 0.177
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.253 0.177
S2Cl2 Disulfur dichloride rSCl 2.057 2.232 0.175
PCl5 Phosphorus pentachloride rPCl 2.020 2.195 0.175
Na2+ sodium dimer cation rNaNa 3.540 3.712 0.172
NCl nitrogen monochloride rNCl 1.611 1.782 0.171
ClS2 Sulfur chloride rSCl 2.071 2.241 0.170
CaH Calcium monohydride rHCa 2.003 2.167 0.164
KCl Potassium Chloride rKCl 2.667 2.829 0.162
Br2 Bromine diatomic rBrBr 2.281 2.443 0.162
C2H6O2S Dimethyl sulfone rSO 1.431 1.592 0.161
Na2 Sodium diatomic rNaNa 3.079 3.228 0.149
AlCl Aluminum monochloride rAlCl 2.130 2.280 0.149
NaLi lithium sodium rLiNa 2.889 3.036 0.147
N2O4 Dinitrogen tetroxide rNN 1.782 1.638 -0.144
Li2 Lithium diatomic rLiLi 2.673 2.816 0.143
SiCl2 Dichlorosilylene rSiCl 2.076 2.218 0.142
SiH3Cl chlorosilane rSiCl 2.051 2.190 0.140
S2 Sulfur diatomic rSS 1.889 2.028 0.139
P2H4 H2PPH2 rPP 2.219 2.358 0.139
CCl2 dichloromethylene rCCl 1.711 1.848 0.137
S2 Sulfur diatomic rSS 1.889 2.026 0.136
LiO lithium oxide rLiO 1.688 1.552 -0.136
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.916 0.135
CuF Copper monofluoride rCuF 1.745 1.611 -0.133
CH2Cl chloromethyl radical rCCl 1.691 1.824 0.133
CH3COCl Acetyl Chloride rCCl 1.798 1.931 0.133
SiH2Cl2 dichlorosilane rSiCl 2.033 2.161 0.128
H2SO4 Sulfuric acid rSO 1.422 1.549 0.127
SO2F2 Sulfuryl fluoride rOS 1.405 1.532 0.127
CH2Cl chloromethyl radical rCCl 1.691 1.816 0.125
CH2FCl fluorochloromethane rCCl 1.762 1.886 0.124
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.903 0.123
Si2 Silicon diatomic rSiSi 2.246 2.123 -0.123
CHF2Cl difluorochloromethane rCCl 1.747 1.868 0.121
C2H4S Thiirane rCS 1.815 1.934 0.119
SiHCl3 Trichlorosilane rSiCl 2.020 2.138 0.118
KH Potassium hydride rHK 2.243 2.361 0.118
NaK Sodium Potassium rNaK 3.589 3.707 0.118
AlS Aluminum sulfide rAlS 2.029 2.146 0.117
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.920 0.117
CP Carbon monophosphide rCP 1.562 1.679 0.116
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.906 0.116
CH3CH2Cl Ethyl chloride rCCl 1.789 1.904 0.115
SO3 Sulfur trioxide rSO 1.418 1.532 0.115
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.913 0.115
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.905 0.111
SO2Cl2 Sulfuryl chloride rSO 1.443 1.552 0.109
SeS Selenium monosulfide rSSe 2.037 2.145 0.108
CuH Copper monohydride rHCu 1.463 1.355 -0.108
CH3Cl Methyl chloride rCCl 1.785 1.892 0.107
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.918 0.105
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.123 0.104
PCl5 Phosphorus pentachloride rPCl 2.214 2.318 0.104
Se2 Selenium diatomic rSeSe 2.166 2.270 0.104
MgCl magnesium monochloride rMgCl 2.199 2.303 0.104
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.896 0.103
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.893 0.103
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.831 0.103
CH2CHCl Ethene, chloro- rCCl 1.726 1.829 0.103
HO2 Hydroperoxy radical rOO 1.331 1.433 0.103
AlO Aluminum monoxide rAlO 1.618 1.718 0.100
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.876 0.100
Se2 Selenium diatomic rSeSe 2.166 2.266 0.100
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
AlCl3 Aluminum trichloride rAlCl 2.060 2.160 0.100
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.897 0.099
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.834 0.099
SOCl2 thionyl chloride rSO 1.443 1.541 0.098
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.863 0.097
CH3S thiomethoxy rCS 1.791 1.888 0.097
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.815 0.097
SiO+ silicon monoxide cation rOSi 1.519 1.615 0.096
AlN Aluminum nitride rNAl 1.786 1.882 0.096
SSO Disulfur monoxide rSO 1.456 1.551 0.095
S2+ sulfur dimer cation rSS 1.825 1.920 0.095
C6H5Cl chlorobenzene rCCl 1.725 1.820 0.095
SO2 Sulfur dioxide rSO 1.432 1.526 0.094
CCl2O Phosgene rCCl 1.737 1.830 0.094
SO Sulfur monoxide rSO 1.481 1.574 0.093
LiCl lithium chloride rLiCl 2.021 2.112 0.092
CF2Cl2 difluorodichloromethane rCCl 1.744 1.836 0.092
C2Cl2 dichloroacetylene rCCl 1.612 1.703 0.091
PO2 Phosphorus dioxide rPO 1.467 1.556 0.090
HCNO fulminic acid rNO 1.199 1.289 0.090
Al2 Aluminum diatomic rAlAl 2.701 2.612 -0.089
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.798 0.088
GeCl2 Germanium dichloride rClGe 2.186 2.273 0.087
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.891 0.087
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.894 0.087
ZnS Zinc sulfide rSZn 2.046 2.132 0.086
C5H6S Thiophene, 3-methyl- rCS 1.714 1.800 0.086
BCl boron monochloride rBCl 1.719 1.804 0.085
CaF Calcuium monofluoride rFCa 1.967 2.052 0.085
SO Sulfur monoxide rSO 1.481 1.565 0.084
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.900 0.084
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.801 0.084
C4H4S Thiophene rCS 1.714 1.797 0.083
CH3SCH3 Dimethyl sulfide rCS 1.802 1.885 0.083
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.834 0.082
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.885 0.081
NaOH sodium hydroxide rNaO 1.950 1.869 -0.081
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.900 0.081
CH3CH2SH ethanethiol rCS 1.820 1.901 0.081
CHClCCl2 Trichloroethylene rCCl 1.714 1.794 0.080
CH2Cl2 Methylene chloride rCCl 1.772 1.853 0.080
C3H7SH 1-Propanethiol rCS 1.820 1.900 0.080
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.889 0.079
MgS magnesium sulfide rMgS 2.143 2.221 0.079
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.846 0.079
ClFO3 Perchloryl fluoride rFCl 1.598 1.676 0.078
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.842 0.077
ClF3 Chlorine trifluoride rFCl 1.597 1.673 0.077
CO Carbon monoxide rCO 1.206 1.129 -0.077
CO Carbon monoxide rCO 1.206 1.129 -0.077
CHClCCl2 Trichloroethylene rCCl 1.720 1.796 0.076
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.887 0.076
N2O Nitrous oxide rNO 1.184 1.260 0.076
HOCl hypochlorous acid rClO 1.691 1.767 0.076
CH3SH Methanethiol rCS 1.818 1.894 0.076
Cl3PO Phosphoryl chloride rPO 1.455 1.531 0.076
C3H6S Thietane rCS 1.847 1.923 0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
PF+ phosphorus monofluoride cation rFP 1.500 1.574 0.074
SO2F2 Sulfuryl fluoride rFS 1.530 1.603 0.073
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.872 0.073
CHCl3 Chloroform rCCl 1.762 1.835 0.073
NF nitrogen fluoride rNF 1.317 1.390 0.073
CaOH Calcium monohydroxide rOCa 1.976 2.048 0.072
He2+ helium dimer cation rHeHe 1.081 1.153 0.072
CH3OCl methyl hypochlorite rCO 1.389 1.461 0.072
SF4 Sulfur tetrafluoride rSF 1.545 1.616 0.071
C2Cl2 dichloroacetylene rCC 1.246 1.175 -0.071
LiBr Lithium Bromide rLiBr 2.170 2.241 0.070
Si2 Silicon diatomic rSiSi 2.246 2.316 0.070
F3PO Phosphoryl fluoride rPO 1.436 1.506 0.070
PO- phosphorus monoxide anion rOP 1.540 1.610 0.070
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.833 0.069
Cl2O Dichlorine monoxide rClO 1.696 1.765 0.069
NaBr Sodium Bromide rNaBr 2.502 2.571 0.069
CHClCCl2 Trichloroethylene rCCl 1.712 1.780 0.068
C4H8S Thiophene, tetrahydro- rCS 1.835 1.903 0.068
MgCl2 Magnesium dichloride rMgCl 2.180 2.248 0.068
H2SO4 Sulfuric acid rSO 1.574 1.642 0.068
BH3NH3 borane ammonia rBN 1.645 1.713 0.067
OCS Carbonyl sulfide rCS 1.560 1.626 0.066
HCF Fluoromethylene rCH 1.138 1.072 -0.066
SiS silicon monosulfide rSiS 1.929 1.995 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
CCl4 Carbon tetrachloride rCCl 1.767 1.832 0.065
OH- hydroxide anion rOH 0.964 1.029 0.065
C2Cl4 Tetrachloroethylene rCCl 1.718 1.783 0.065
CH3Br methyl bromide rCBr 1.934 1.999 0.065
BeCl beryllium chloride rBeCl 1.797 1.862 0.065
BN boron nitride rBN 1.325 1.260 -0.065
SF Monosulfur monofluoride rSF 1.599 1.664 0.064
SF2 sulfur difluoride rSF 1.587 1.652 0.064
NaF sodium fluoride rNaF 1.926 1.863 -0.063
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.862 0.063
ClOOCl Dichlorine dioxide rOCl 1.704 1.767 0.063
Si2H6 disilane rSiSi 2.320 2.383 0.063
ClCN chlorocyanogen rCCl 1.629 1.691 0.062
SO+ sulfur monoxide cation rOS 1.424 1.485 0.061
ClF Chlorine monofluoride rFCl 1.628 1.689 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.061
NaCl Sodium Chloride rNaCl 2.361 2.421 0.060
CH3CH2O Ethoxy radical rCO 1.388 1.448 0.060
OCSe Carbonyl selenide rCSe 1.709 1.767 0.058
CH3I methyl iodide rCI 2.136 2.194 0.058
C3H8O2 1,3-Propanediol rCH 1.140 1.082 -0.058
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.074 -0.057
C2F6 hexafluoroethane rCC 1.560 1.503 -0.057
C6H6 Fulvene rCH 1.130 1.073 -0.057
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCC 1.354 1.297 -0.057
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.070 -0.056
F3NO Nitrogen trifluoride oxide rNO 1.158 1.214 0.056
C2H5Br Ethyl bromide rCBr 1.950 2.006 0.056
C2Cl4 Tetrachloroethylene rCC 1.354 1.299 -0.055
HNO Nitrosyl hydride rNH 1.090 1.036 -0.055
C6H5NH2 aniline rCN 1.431 1.376 -0.055
NO- nitric oxide anion rNO 1.258 1.312 0.054
HNCO Isocyanic acid rCN 1.214 1.160 -0.054
PF phosphorus monofluoride rPF 1.593 1.646 0.053
C2H6O2S Dimethyl sulfone rCS 1.777 1.830 0.053
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
P2+ phosphorus dimer cation rPP 1.986 2.038 0.052
C2H3Br vinyl bromide rCBr 1.884 1.936 0.052
CH2Br2 dibromomethane rCBr 1.925 1.977 0.052
CH3PH2 Methyl phosphine rCP 1.858 1.909 0.051
F3PO Phosphoryl fluoride rPF 1.524 1.575 0.051
SF6 Sulfur Hexafluoride rSF 1.561 1.612 0.051
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.900 0.051
C2H2O2 Ethanedial rCH 1.132 1.082 -0.050
242 molecules.