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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
BrO Bromine monoxide rOBr 1.718 8.430 6.712
FO Oxygen monofluoride rFO 1.354 6.527 5.173
NCl nitrogen monochloride rNCl 1.611 3.491 1.880
ClFO3 Perchloryl fluoride rClO 1.400 2.548 1.148
SCl sulfur monochloride rSCl 1.975 3.066 1.091
H2ONH3 Water Ammonia Dimer rNH 2.983 1.989 -0.994
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.376 0.946
Al2 Aluminum diatomic rAlAl 2.701 3.165 0.464
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
Be2 Beryllium diatomic rBeBe 2.460 2.071 -0.389
PS phosphorus sulfide rPS 1.900 2.262 0.362
C4H8O2 1,3-Dioxane rCH 1.095 1.422 0.327
S2Cl2 Disulfur dichloride rSS 1.931 2.200 0.269
OClO Chlorine dioxide rClO 1.470 1.728 0.258
N2O3 Dinitrogen trioxide rNN 1.864 1.612 -0.252
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.734 0.249
C2H6O2S Dimethyl sulfone rSO 1.431 1.666 0.235
B2 Boron diatomic rBB 1.590 1.360 -0.230
CaCl calcium monochloride rClCa 2.437 2.658 0.221
PCl phosphorus chloride rPCl 2.018 2.235 0.217
PO Phosphorus monoxide rPO 1.476 1.684 0.209
Cu2 Copper dimer rCuCu 2.220 2.420 0.200
Na2+ sodium dimer cation rNaNa 3.540 3.734 0.194
KBr Potassium Bromide rKBr 2.821 3.015 0.194
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.230 0.192
H2SO4 Sulfuric acid rSO 1.422 1.612 0.190
SCl2 Sulfur dichloride rSCl 2.014 2.203 0.189
H2S2 HSSH rSS 2.056 2.244 0.187
SO2F2 Sulfuryl fluoride rOS 1.405 1.592 0.187
P4 Phosphorus tetramer rPP 2.210 2.396 0.186
Cl2 Chlorine diatomic rClCl 1.988 2.172 0.184
PCl phosphorus chloride rPCl 2.018 2.201 0.184
Cl2+ chlorine diatomic cation rClCl 1.892 2.073 0.181
NaLi lithium sodium rLiNa 2.889 3.070 0.181
S8 Octasulfur rSS 2.059 2.240 0.181
Br2 Bromine diatomic rBrBr 2.281 2.462 0.181
CuO Copper Monoxide rCuO 1.724 1.902 0.178
N2O4 Dinitrogen tetroxide rNN 1.782 1.606 -0.176
BrCl Bromine monochloride rClBr 2.136 2.310 0.174
SOCl2 thionyl chloride rSCl 2.076 2.248 0.172
PCl5 Phosphorus pentachloride rPCl 2.020 2.191 0.171
NO3 Nitrogen trioxide rNO 1.238 1.406 0.168
SO2Cl2 Sulfuryl chloride rSO 1.443 1.610 0.167
Cl3PO Phosphoryl chloride rPCl 1.989 2.155 0.166
SSO Disulfur monoxide rSS 1.884 2.045 0.161
PCl3 Phosphorus trichloride rPCl 2.043 2.203 0.160
S2Cl2 Disulfur dichloride rSCl 2.057 2.216 0.159
CuCl Copper monochloride rCuCl 2.051 2.208 0.157
CCl carbon monochloride rCCl 1.649 1.805 0.156
I2 Iodine diatomic rII 2.665 2.817 0.152
SO3 Sulfur trioxide rSO 1.418 1.569 0.151
CaH Calcium monohydride rHCa 2.003 2.152 0.149
SiCl Clorosilylidyne rSiCl 2.061 2.210 0.149
AlO Aluminum monoxide rAlO 1.618 1.767 0.149
Al2 Aluminum diatomic rAlAl 2.701 2.849 0.148
NCl nitrogen monochloride rNCl 1.611 1.757 0.146
KCl Potassium Chloride rKCl 2.667 2.813 0.146
AlCl Aluminum monochloride rAlCl 2.130 2.274 0.144
Li2 Lithium diatomic rLiLi 2.673 2.817 0.144
SO2F2 Sulfuryl fluoride rFS 1.530 1.667 0.137
SOCl2 thionyl chloride rSO 1.443 1.579 0.136
CaF Calcuium monofluoride rFCa 1.967 2.102 0.135
S2 Sulfur diatomic rSS 1.889 2.024 0.135
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.209 0.133
S2 Sulfur diatomic rSS 1.889 2.021 0.132
ClF3 Chlorine trifluoride rFCl 1.697 1.829 0.132
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.934 0.131
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.909 0.128
NaK Sodium Potassium rNaK 3.589 3.713 0.124
AlS Aluminum sulfide rAlS 2.029 2.151 0.122
SF6 Sulfur Hexafluoride rSF 1.561 1.683 0.122
CaOH Calcium monohydroxide rOCa 1.976 2.097 0.121
AlN Aluminum nitride rNAl 1.786 1.907 0.121
ZnS Zinc sulfide rSZn 2.046 2.166 0.120
SiH3Cl chlorosilane rSiCl 2.051 2.170 0.120
SSO Disulfur monoxide rSO 1.456 1.574 0.118
SF4 Sulfur tetrafluoride rSF 1.545 1.662 0.117
LiBr Lithium Bromide rLiBr 2.170 2.288 0.117
SO2 Sulfur dioxide rSO 1.432 1.549 0.117
NaBr Sodium Bromide rNaBr 2.502 2.617 0.115
BrF5 bromine pentafluoride rFBr 1.689 1.802 0.113
CuH Copper monohydride rHCu 1.463 1.576 0.113
SiCl2 Dichlorosilylene rSiCl 2.076 2.189 0.113
SF4 Sulfur tetrafluoride rSF 1.646 1.758 0.112
PF phosphorus monofluoride rPF 1.593 1.705 0.112
SiH2Cl2 dichlorosilane rSiCl 2.033 2.145 0.112
ClF3 Chlorine trifluoride rFCl 1.597 1.708 0.112
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.901 0.111
KH Potassium hydride rHK 2.243 2.353 0.111
BCl boron monochloride rBCl 1.719 1.829 0.109
PF+ phosphorus monofluoride cation rFP 1.500 1.609 0.109
SF Monosulfur monofluoride rSF 1.599 1.708 0.109
SeS Selenium monosulfide rSSe 2.037 2.145 0.108
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.906 0.108
SiHCl3 Trichlorosilane rSiCl 2.020 2.127 0.107
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
SF2 sulfur difluoride rSF 1.587 1.694 0.106
PO2 Phosphorus dioxide rPO 1.467 1.572 0.106
P2H4 H2PPH2 rPP 2.219 2.324 0.105
Se2 Selenium diatomic rSeSe 2.166 2.270 0.104
PF phosphorus monofluoride rPF 1.593 1.697 0.104
F3PO Phosphoryl fluoride rPF 1.524 1.627 0.103
KF Potassium Fluoride rKF 2.171 2.274 0.103
Se2 Selenium diatomic rSeSe 2.166 2.268 0.102
PF3 Phosphorus trifluoride rPF 1.561 1.662 0.101
CCl2 dichloromethylene rCCl 1.711 1.812 0.101
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.880 0.100
H2SO4 Sulfuric acid rSO 1.574 1.674 0.100
CH2Cl chloromethyl radical rCCl 1.691 1.791 0.100
PF5 Phosphorus pentafluoride rPF 1.534 1.633 0.099
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.911 0.098
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.116 0.097
F3PO Phosphoryl fluoride rPO 1.436 1.533 0.097
PCl5 Phosphorus pentachloride rPCl 2.214 2.311 0.097
Cl3PO Phosphoryl chloride rPO 1.455 1.551 0.096
CuF Copper monofluoride rCuF 1.745 1.841 0.096
AlCl3 Aluminum trichloride rAlCl 2.060 2.156 0.096
CH2Cl chloromethyl radical rCCl 1.691 1.787 0.096
S2+ sulfur dimer cation rSS 1.825 1.921 0.096
GeCl2 Germanium dichloride rClGe 2.186 2.279 0.093
C2H4S Thiirane rCS 1.815 1.908 0.093
CH3CH2Cl Ethyl chloride rCCl 1.789 1.881 0.092
B2 Boron diatomic rBB 1.590 1.680 0.090
PO- phosphorus monoxide anion rOP 1.540 1.629 0.089
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.895 0.088
SiO+ silicon monoxide cation rOSi 1.519 1.607 0.088
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.881 0.087
SO Sulfur monoxide rSO 1.481 1.567 0.086
C2H5Br Ethyl bromide rCBr 1.950 2.034 0.084
BeCl beryllium chloride rBeCl 1.797 1.880 0.083
PF5 Phosphorus pentafluoride rPF 1.577 1.660 0.083
LiCl lithium chloride rLiCl 2.021 2.103 0.083
SiH3F monofluorosilane rSiF 1.595 1.676 0.081
C2 Carbon diatomic rCC 1.243 1.324 0.081
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.874 0.081
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.871 0.081
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.846 0.080
SiF silicon monofluoride rSiF 1.604 1.684 0.080
C6H5Cl chlorobenzene rCCl 1.725 1.804 0.079
CH3Br methyl bromide rCBr 1.934 2.013 0.079
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.807 0.079
C2Cl2 dichloroacetylene rCCl 1.612 1.691 0.079
HOCl hypochlorous acid rClO 1.691 1.769 0.079
Zn(CH3)2 dimethyl zinc rZnC 1.930 2.008 0.078
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.853 0.077
BH3NH3 borane ammonia rBN 1.645 1.721 0.076
CH2CHCl Ethene, chloro- rCCl 1.726 1.802 0.076
HCNO fulminic acid rNO 1.199 1.274 0.075
Cl2O Dichlorine monoxide rClO 1.696 1.771 0.075
BrF3 Bromine trifluoride rFBr 1.721 1.795 0.074
BrF3 Bromine trifluoride rFBr 1.810 1.884 0.074
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.792 0.074
BeF Beryllium monofluoride rBeF 1.361 1.435 0.074
CH3Cl Methyl chloride rCCl 1.785 1.859 0.073
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.783 0.073
SiF2 Silicon difluoride rFSi 1.590 1.663 0.073
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.808 0.073
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.870 0.072
NaCl Sodium Chloride rNaCl 2.361 2.433 0.072
N2O Nitrous oxide rNO 1.184 1.256 0.072
BrF Bromine monofluoride rFBr 1.759 1.830 0.071
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.875 0.071
AlF Aluminum monofluoride rAlF 1.654 1.725 0.070
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.869 0.070
C5H6S Thiophene, 3-methyl- rCS 1.714 1.784 0.070
BF Boron monofluoride rBF 1.267 1.336 0.069
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.836 0.069
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.887 0.068
C3H7SH 1-Propanethiol rCS 1.820 1.888 0.068
CO Carbon monoxide rCO 1.206 1.138 -0.068
CO Carbon monoxide rCO 1.206 1.138 -0.068
C2H3Br vinyl bromide rCBr 1.884 1.952 0.068
MgCl magnesium monochloride rMgCl 2.199 2.266 0.067
CH3CH2SH ethanethiol rCS 1.820 1.887 0.067
CH2FCl fluorochloromethane rCCl 1.762 1.829 0.067
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.882 0.066
F3NO Nitrogen trifluoride oxide rNO 1.158 1.224 0.066
CHBr3 bromoform rCBr 1.924 1.990 0.066
C4H4S Thiophene rCS 1.714 1.779 0.065
Si2 Silicon diatomic rSiSi 2.246 2.311 0.065
AsF Arsenic monofluoride rFAs 1.736 1.800 0.064
CH2Br2 dibromomethane rCBr 1.925 1.989 0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
HCF Fluoromethylene rCH 1.138 1.074 -0.064
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.874 0.064
CBr4 Carbon tetrabromide rCBr 1.942 2.006 0.064
CHClCCl2 Trichloroethylene rCCl 1.720 1.783 0.063
ZnH2 Zinc hydride rHZn 1.535 1.599 0.063
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.874 0.063
BrF5 bromine pentafluoride rFBr 1.774 1.837 0.063
CH3OCl methyl hypochlorite rCO 1.389 1.451 0.062
CF Fluoromethylidyne rCF 1.276 1.338 0.062
P2+ phosphorus dimer cation rPP 1.986 2.048 0.062
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.779 0.062
CH3SCH3 Dimethyl sulfide rCS 1.802 1.864 0.062
BN boron nitride rBN 1.325 1.263 -0.062
HNO Nitrosyl hydride rNH 1.090 1.029 -0.061
NF nitrogen fluoride rNF 1.317 1.378 0.061
FNO3 Fluorine nitrate rNO 1.507 1.446 -0.061
CHClCCl2 Trichloroethylene rCCl 1.714 1.775 0.061
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.865 0.061
CH3COCl Acetyl Chloride rCCl 1.798 1.859 0.061
B2 Boron diatomic rBB 1.590 1.530 -0.060
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.825 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
C2Cl2 dichloroacetylene rCC 1.246 1.187 -0.059
SiF4 Silicon tetrafluoride rSiF 1.554 1.613 0.059
LiO lithium oxide rLiO 1.688 1.630 -0.058
SO+ sulfur monoxide cation rOS 1.424 1.482 0.058
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.074 -0.057
CHF2Cl difluorochloromethane rCCl 1.747 1.804 0.057
C3H8O2 1,3-Propanediol rCH 1.140 1.083 -0.057
SiS silicon monosulfide rSiS 1.929 1.985 0.056
OCSe Carbonyl selenide rCSe 1.709 1.765 0.056
C6H6 Fulvene rCH 1.130 1.074 -0.056
CHClCCl2 Trichloroethylene rCCl 1.712 1.768 0.056
CH3SH Methanethiol rCS 1.818 1.873 0.055
C3H6S Thietane rCS 1.847 1.902 0.055
CH2Cl2 Methylene chloride rCCl 1.772 1.827 0.055
CCl2O Phosgene rCCl 1.737 1.791 0.055
B3N3H6 borazine rHN 1.050 0.995 -0.055
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.072 -0.054
C2Cl4 Tetrachloroethylene rCCl 1.718 1.772 0.054
CH3CH2NH2 Ethylamine rNH 1.052 0.998 -0.054
CF2Cl2 difluorodichloromethane rCCl 1.744 1.798 0.054
CHCl3 Chloroform rCCl 1.762 1.816 0.054
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
C4H6 1-Methylcyclopropene rCC 1.476 1.529 0.053
C2H6O2S Dimethyl sulfone rCS 1.777 1.830 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
SeO Selenium monoxide rSeO 1.639 1.692 0.052
HNO2 Nitrous acid rNO 1.442 1.390 -0.052
HOBr Hypobromous acid rBrO 1.834 1.886 0.052
MgS magnesium sulfide rMgS 2.143 2.194 0.052
CCl4 Carbon tetrachloride rCCl 1.767 1.818 0.051
P2 Phosphorus diatomic rPP 1.893 1.944 0.051
CH3CH2O Ethoxy radical rCO 1.388 1.439 0.051
C4H8S Thiophene, tetrahydro- rCS 1.835 1.886 0.051
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.332 -0.050
242 molecules.