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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 HSEh1PBE/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.332 -107.168
HClO4 perchloric acid rHO 0.980 3.310 2.330
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.468 1.936
C4H8S Thiophene, tetrahydro- rCC 1.532 3.324 1.792
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.508 1.393
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.452 1.335
C3H8O2 Propylene glycol rCO 1.420 2.697 1.277
C3H8O2 Propylene glycol rCC 1.540 2.625 1.085
H2ONH3 Water Ammonia Dimer rNH 2.983 1.909 -1.074
CH3CH2SH ethanethiol rCH 1.095 1.899 0.804
CH3CH2SH ethanethiol rCH 1.095 1.895 0.800
C4H8S Thiophene, tetrahydro- rCH 1.117 1.904 0.787
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.174 0.728
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.173 0.681
C3H8O2 Propylene glycol rOH 1.000 1.517 0.517
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.542 0.451
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.481 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.539 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
C4H6O2 2,3-Butanedione rCH 1.114 1.531 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
ONNO NO dimer rNN 2.236 1.844 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CH3CH2SH ethanethiol rCC 1.528 1.899 0.371
CH3CH2SH ethanethiol rCC 1.528 1.895 0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.049 -0.351
C3H3NO Oxazole rCH 1.075 1.413 0.338
Cu2 Copper dimer rCuCu 2.220 1.883 -0.337
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.371 0.331
C4H8S Thiophene, tetrahydro- rCS 1.835 2.164 0.329
C4H8O2 1,3-Dioxane rCH 1.095 1.421 0.326
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.327 0.297
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
SOCl2 thionyl chloride rSCl 2.076 2.349 0.273
AlP Aluminum monophosphide rAlP 2.400 2.133 -0.267
AlP Aluminum monophosphide rAlP 2.400 2.133 -0.267
AlP Aluminum monophosphide rAlP 2.400 2.133 -0.267
HClO4 perchloric acid rOCl 1.414 1.679 0.265
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.338 0.262
Cl2+ chlorine diatomic cation rClCl 1.892 2.143 0.251
Mg2 Magnesium diatomic rMgMg 3.891 3.641 -0.249
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.249
ClF3 Chlorine trifluoride rFCl 1.597 1.838 0.241
ClF3 Chlorine trifluoride rFCl 1.597 1.838 0.241
ClS2 Sulfur chloride rSCl 2.071 2.308 0.237
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
HClO4 perchloric acid rOCl 1.404 1.636 0.232
CaCl calcium monochloride rClCa 2.437 2.667 0.230
HClO4 perchloric acid rOCl 1.641 1.871 0.230
SCl sulfur monochloride rSCl 1.975 2.201 0.226
SCl sulfur monochloride rSCl 1.975 2.201 0.226
ClFO3 Perchloryl fluoride rClO 1.400 1.623 0.223
Cl2 Chlorine diatomic rClCl 1.988 2.211 0.223
Cl2 Chlorine diatomic rClCl 1.988 2.211 0.223
OClO Chlorine dioxide rClO 1.470 1.692 0.223
S2Cl2 Disulfur dichloride rSS 1.931 2.152 0.221
SSO Disulfur monoxide rSS 1.884 2.103 0.219
NO3 Nitrogen trioxide rNO 1.238 1.457 0.219
SCl2 Sulfur dichloride rSCl 2.014 2.232 0.218
SCl2 Sulfur dichloride rSCl 2.014 2.232 0.218
HClO4 perchloric acid rOCl 1.414 1.630 0.216
S2Cl2 Disulfur dichloride rSCl 2.057 2.272 0.215
C3H7SH 1-Propanethiol rSH 1.336 1.123 -0.213
H2S2 Disulfane rSS 2.056 2.269 0.213
ClFO3 Perchloryl fluoride rFCl 1.598 1.810 0.212
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.250 0.212
P4 Phosphorus tetramer rPP 2.210 2.420 0.210
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.613 0.208
Cl3PO Phosphoryl chloride rPCl 1.989 2.197 0.208
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
BrCl Bromine monochloride rClBr 2.136 2.331 0.195
S8 Octasulfur rSS 2.059 2.250 0.191
PCl3 Phosphorus trichloride rPCl 2.043 2.232 0.189
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.792 0.189
PCl5 Phosphorus pentachloride rPCl 2.020 2.209 0.189
IBr Iodine monobromide rBrI 2.469 2.655 0.186
PCl5 Phosphorus pentachloride rPCl 2.124 2.309 0.185
ICl Iodine monochloride rClI 2.321 2.504 0.183
ClS2 Sulfur chloride rSS 1.906 2.084 0.178
Br2 Bromine diatomic rBrBr 2.281 2.455 0.174
Ar2 Argon dimer rArAr 3.758 3.585 -0.173
CCl carbon monochloride rCCl 1.649 1.821 0.172
PBr3 Phosphorus tribromide rPBr 2.220 2.392 0.171
CaH Calcium monohydride rHCa 2.003 2.173 0.170
CaH Calcium monohydride rHCa 2.003 2.173 0.170
SiCl Clorosilylidyne rSiCl 2.061 2.220 0.158
HClO4 perchloric acid rOCl 1.641 1.483 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.158
NCl nitrogen monochloride rNCl 1.611 1.765 0.155
C2H6O2S Dimethyl sulfone rSO 1.431 1.585 0.154
ClO Monochlorine monoxide rClO 1.596 1.750 0.154
CCl2 dichloromethylene rCCl 1.711 1.865 0.153
CuF Copper monofluoride rCuF 1.745 1.595 -0.150
CHF2Cl difluorochloromethane rCCl 1.747 1.896 0.149
SO3 Sulfur trioxide rSO 1.418 1.566 0.149
P2H4 H2PPH2 rPP 2.219 2.367 0.148
As4 Arsenic tetramer rAsAs 2.435 2.582 0.147
S2+ sulfur dimer cation rSS 1.825 1.971 0.146
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.673 -0.146
CH3COCl Acetyl Chloride rCCl 1.798 1.944 0.146
K2 Potassium dimer rKK 3.905 4.051 0.146
LiK Lithium Potassium rLiK 3.270 3.415 0.145
CH3OCl methyl hypochlorite rOCl 1.674 1.819 0.145
He2+ helium dimer cation rHeHe 1.081 1.225 0.145
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.630 0.145
SeS Selenium monosulfide rSSe 2.037 2.179 0.143
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
ClF3 Chlorine trifluoride rFCl 1.697 1.838 0.141
ClF3 Chlorine trifluoride rFCl 1.697 1.838 0.141
SiCl2 Dichlorosilylene rSiCl 2.076 2.216 0.140
SO2 Sulfur dioxide rSO 1.432 1.572 0.140
SO2 Sulfur dioxide rSO 1.432 1.572 0.140
Se2 Selenium diatomic rSeSe 2.166 2.305 0.139
SSO Disulfur monoxide rSO 1.456 1.595 0.139
Si2 Silicon diatomic rSiSi 2.246 2.108 -0.138
H2SO4 Sulfuric acid rSO 1.422 1.559 0.137
SO2F2 Sulfuryl fluoride rOS 1.405 1.542 0.137
SO2F2 Sulfuryl fluoride rFS 1.530 1.666 0.136
AlCl Aluminum monochloride rAlCl 2.130 2.265 0.135
CH2FCl fluorochloromethane rCCl 1.762 1.897 0.135
H2SO4 Sulfuric acid rSO 1.574 1.708 0.134
F2SO Thionyl Fluoride rOS 1.413 1.545 0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
SO Sulfur monoxide rSO 1.481 1.612 0.131
SO Sulfur monoxide rSO 1.481 1.612 0.131
CHFClBr fluorochlorobromomethane rCCl 1.745 1.876 0.131
ClNO2 Nitryl chloride rNCl 1.840 1.971 0.131
SiH3Cl chlorosilane rSiCl 2.051 2.181 0.131
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.540 0.131
FO2 Dioxygen monofluoride rOO 1.200 1.329 0.129
C5H8O Cyclopentanone rCH 1.095 1.223 0.128
AlP Aluminum monophosphide rAlP 2.260 2.133 -0.127
AlP Aluminum monophosphide rAlP 2.260 2.133 -0.127
AlP Aluminum monophosphide rAlP 2.260 2.133 -0.127
SiH2Cl2 dichlorosilane rSiCl 2.033 2.159 0.126
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.348 0.125
ClF3 Chlorine trifluoride rFCl 1.697 1.822 0.125
ClF3 Chlorine trifluoride rFCl 1.697 1.822 0.125
AsCl3 Arsenous trichloride rClAs 2.166 2.290 0.125
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.663 0.124
HOCl hypochlorous acid rClO 1.691 1.814 0.123
SF4 Sulfur tetrafluoride rSF 1.545 1.668 0.123
PS phosphorus sulfide rPS 1.900 2.022 0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.834 0.121
SiHCl3 Trichlorosilane rSiCl 2.020 2.140 0.120
Cl2O Dichlorine monoxide rClO 1.696 1.815 0.119
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.145 0.119
SOCl2 thionyl chloride rSO 1.443 1.562 0.119
SO2Cl2 Sulfuryl chloride rSO 1.443 1.561 0.118
FO2 Dioxygen monofluoride rFO 1.649 1.531 -0.118
CaF Calcium monofluoride rFCa 1.967 2.083 0.116
PO- phosphorus monoxide anion rOP 1.540 1.656 0.116
PCl phosphorus chloride rPCl 2.018 2.133 0.115
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.628 0.115
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.866 0.114
BrO Bromine monoxide rOBr 1.718 1.832 0.114
F2SO Thionyl Fluoride rFS 1.585 1.699 0.113
CF2Cl2 difluorodichloromethane rCCl 1.744 1.857 0.113
Be2 Beryllium diatomic rBeBe 2.460 2.572 0.112
SO+ sulfur monoxide cation rOS 1.424 1.536 0.112
SO Sulfur monoxide rOS 1.500 1.612 0.112
SO Sulfur monoxide rOS 1.500 1.612 0.112
PO2 Phosphorus dioxide rPO 1.467 1.577 0.111
C3H8O2 Propylene glycol rCH 1.095 0.985 -0.110
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.912 0.109
AlP Aluminum monophosphide rAlP 2.400 2.292 -0.108
AlP Aluminum monophosphide rAlP 2.400 2.292 -0.108
AlP Aluminum monophosphide rAlP 2.400 2.292 -0.108
ClF Chlorine monofluoride rFCl 1.628 1.736 0.108
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.126 0.107
CO Carbon monoxide rCO 1.128 1.235 0.107
ClCOClCO Oxalyl chloride rCCl 1.744 1.850 0.106
GeCl Germanium monochloride rClGe 2.164 2.269 0.105
C2H4S Thiirane rCS 1.815 1.920 0.105
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.603 0.105
CH3CH2Cl Ethyl chloride rCCl 1.789 1.893 0.104
SF2 sulfur difluoride rSF 1.587 1.692 0.104
PF+ phosphorus monofluoride cation rFP 1.500 1.604 0.104
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.903 0.104
CCl2O Phosgene rCCl 1.737 1.839 0.103
NS Mononitrogen monosulfide rNS 1.497 1.599 0.102
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.747 -0.102
GaAs Gallium arsenide rGaAs 2.530 2.630 0.100
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.864 0.098
AlCl3 Aluminum trichloride rAlCl 2.060 2.157 0.097
MgCl magnesium monochloride rMgCl 2.199 2.296 0.097
CH3CH2O Ethoxy radical rCC 1.521 1.425 -0.096
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.886 0.096
SF6 Sulfur Hexafluoride rSF 1.561 1.656 0.096
SF5Cl sulfur chloropentafluoride rFS 1.576 1.672 0.096
Cl3PO Phosphoryl chloride rPO 1.455 1.550 0.095
CuH Copper monohydride rHCu 1.463 1.368 -0.094
CH2CHCl Ethene, chloro- rCCl 1.726 1.820 0.094
PO Phosphorus monoxide rPO 1.476 1.570 0.094
PO Phosphorus monoxide rPO 1.476 1.570 0.094
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.870 0.094
C12H8 biphenylene rCC 1.524 1.430 -0.094
CH3Cl Methyl chloride rCCl 1.785 1.879 0.094
C12H8 biphenylene rCC 1.524 1.430 -0.094
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.821 0.093
SF Monosulfur monofluoride rSF 1.599 1.692 0.093
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.890 0.092
S2 Sulfur diatomic rSS 1.889 1.980 0.091
C3H3NO Oxazole rCN 1.395 1.305 -0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
BrF3 Bromine trifluoride rFBr 1.721 1.812 0.091
HClO4 perchloric acid rOCl 1.404 1.494 0.090
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.808 0.090
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.825 0.090
C2H6O2S Dimethyl sulfone rCS 1.777 1.867 0.090
CH2BrF Methane, bromofluoro- rCBr 1.915 2.004 0.089
SiS silicon monosulfide rSiS 1.929 2.018 0.089
F3PO Phosphoryl fluoride rPO 1.436 1.525 0.089
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.684 0.088
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.456 -0.088
SO Sulfur monoxide rSO 1.481 1.568 0.087
SO Sulfur monoxide rSO 1.481 1.568 0.087
OH- hydroxide anion rOH 0.964 1.051 0.087
O2 Oxygen diatomic rOO 1.208 1.294 0.087
AlS Aluminum sulfide rAlS 2.029 2.116 0.087
AlP Aluminum monophosphide rAlP 2.220 2.133 -0.087
AlP Aluminum monophosphide rAlP 2.220 2.133 -0.087
AlP Aluminum monophosphide rAlP 2.220 2.133 -0.087
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.154 -0.086
GaAs Gallium arsenide rGaAs 2.530 2.616 0.086
F3PO Phosphoryl fluoride rFP 1.524 1.610 0.086
Li2 Lithium diatomic rLiLi 2.673 2.758 0.085
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.795 0.085
C2Cl2 dichloroacetylene rCCl 1.612 1.697 0.085
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.901 0.085
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.874 0.084
BBr Boron monobromide rBBr 1.888 1.970 0.082
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.849 0.082
O2 Oxygen diatomic rOO 1.208 1.290 0.082
CaOH Calcium monohydroxide rOCa 1.976 2.058 0.082
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.845 0.082
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.846 0.081
HO2 Hydroperoxy radical rOO 1.331 1.412 0.081
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.499 -0.081
PF3 Phosphorus trifluoride rFP 1.561 1.642 0.081
C3H6S Thietane rCS 1.847 1.928 0.081
GaCl Gallium monochloride rClGa 2.202 2.282 0.081
NaOH sodium hydroxide rNaO 1.950 1.870 -0.080
GaO Gallium monoxide rOGa 1.743 1.663 -0.080
ClNO Nitrosyl chloride rNCl 1.975 2.054 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
GeCl2 Germanium dichloride rClGe 2.186 2.265 0.079
SiF+ silicon monofluoride cation rFSi 1.527 1.606 0.079
CH3CH2SH ethanethiol rCS 1.820 1.899 0.079
CH3SCH3 Dimethyl sulfide rCS 1.802 1.880 0.078
CH2Cl2 Methylene chloride rCCl 1.772 1.851 0.078
NF3 Nitrogen trifluoride rNF 1.365 1.443 0.078
BCl boron monochloride rBCl 1.719 1.797 0.078
C4H4S Thiophene rCS 1.714 1.791 0.077
C4H5N (E)-2-Butenenitrile rCC 1.432 1.355 -0.077
NO- nitric oxide anion rNO 1.258 1.335 0.077
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.794 0.077
NO- nitric oxide anion rNO 1.258 1.335 0.077
CH3S thiomethoxy rCS 1.791 1.868 0.077
PF5 Phosphorus pentafluoride rPF 1.534 1.611 0.077
AlC Aluminum carbide rCAl 1.955 2.031 0.076
O3 Ozone rOO 1.278 1.354 0.076
IF Iodine monofluoride rFI 1.910 1.985 0.076
FNO3 Fluorine nitrate rNO 1.507 1.582 0.075
CHCl3 Chloroform rCCl 1.762 1.837 0.075
CHClCCl2 Trichloroethylene rCCl 1.714 1.789 0.075
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.874 0.075
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.885 0.075
CH3CH2SH ethanethiol rCS 1.820 1.895 0.075
CHOCHCHCH3 2-Butenal rCO 1.219 1.294 0.075
CH3OCl methyl hypochlorite rCO 1.389 1.463 0.074
SF4 Sulfur tetrafluoride rSF 1.646 1.720 0.074
CH3NO3 Methyl nitrate rNO 1.402 1.475 0.073
LiCl lithium chloride rLiCl 2.021 2.094 0.073
GaF Gallium monofluoride rFGa 1.774 1.702 -0.072
LiS Lithium monosulfide rLiS 2.150 2.222 0.072
AlP Aluminum monophosphide rAlP 2.220 2.292 0.072
AlP Aluminum monophosphide rAlP 2.220 2.292 0.072
AlP Aluminum monophosphide rAlP 2.220 2.292 0.072
CHClCCl2 Trichloroethylene rCCl 1.720 1.792 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
CH3SH Methanethiol rCS 1.818 1.890 0.072
P2 Phosphorus diatomic rPP 1.893 1.965 0.071
P2 Phosphorus diatomic rPP 1.893 1.965 0.071
NaLi lithium sodium rLiNa 2.889 2.960 0.071
BeCl2 Beryllium chloride rBeCl 1.750 1.820 0.070
SiF3 Silicon trifluoride radical rFSi 1.565 1.635 0.070
CH3ONO Methyl nitrite rNO 1.398 1.467 0.069
SO Sulfur monoxide rOS 1.500 1.568 0.068
SO Sulfur monoxide rOS 1.500 1.568 0.068
CCl4 Carbon tetrachloride rCCl 1.767 1.835 0.068
O2+ diatomic oxygen cation rOO 1.116 1.184 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
HPO HPO rPO 1.512 1.579 0.067
FO Oxygen monofluoride rFO 1.354 1.421 0.067
BrF Bromine monofluoride rFBr 1.759 1.826 0.067
MgS magnesium sulfide rMgS 2.143 2.210 0.067
AlN Aluminum nitride rNAl 1.786 1.720 -0.067
O2- oxygen diatomic anion rOO 1.350 1.416 0.066
C4H5NO 3-Methylisoxazole rCC 1.427 1.361 -0.066
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.361 -0.066
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.772 0.066
F2+ flourine diatomic cation rFF 1.322 1.387 0.065
N2F2 (Z)-Difluorodiazene rNF 1.384 1.449 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.471 0.064
HCCCl Chloroacetylene rCCl 1.637 1.701 0.064
HNO3 Nitric acid rNO 1.406 1.470 0.064
BrF5 bromine pentafluoride rFBr 1.689 1.753 0.064
CH2O2 Dioxirane rCO 1.388 1.451 0.064
C2H4O Ethylene oxide rCO 1.425 1.489 0.064
NS+ nitrogen sulfide cation rNS 1.440 1.503 0.063
CHClCCl2 Trichloroethylene rCCl 1.712 1.775 0.063
SiH3F monofluorosilane rSiF 1.595 1.657 0.063
SiO Silicon monoxide rSiO 1.510 1.572 0.063
SeO Selenium monoxide rSeO 1.639 1.702 0.062
H2O3 Hydrogen trioxide rOO 1.428 1.490 0.062
MgCl2 Magnesium dichloride rMgCl 2.180 2.242 0.062
CH3CHNOH Acetaldoxime rNO 1.408 1.470 0.062
HOBr Hypobromous acid rBrO 1.834 1.895 0.061
HOBr Hypobromous acid rBrO 1.834 1.895 0.061
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.842 0.061
C5H6S Thiophene, 3-methyl- rCS 1.714 1.775 0.061
CH3CHNOH Acetaldoxime rNO 1.408 1.469 0.061
ClCN chlorocyanogen rCCl 1.629 1.689 0.060
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.840 0.060
C2Cl4 Tetrachloroethylene rCCl 1.718 1.777 0.059
BrF3 Bromine trifluoride rFBr 1.810 1.869 0.059
SiF silicon monofluoride rSiF 1.604 1.663 0.059
SiF2 Silicon difluoride rFSi 1.590 1.649 0.059
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.413 -0.059
BC boron monocarbide rBC 1.491 1.433 -0.058
F2O Difluorine monoxide rFO 1.405 1.463 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.872 -0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
PF phosphorus monofluoride rFP 1.593 1.650 0.057
PN Phosphorus mononitride rPN 1.491 1.547 0.057
HPO HPO rPH 1.433 1.489 0.056
CH2NOH formaldoxime rN-O 1.408 1.464 0.056
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
CF3Br Bromotrifluoromethane rCBr 1.923 1.979 0.056
C4H5NO 3-Methylisoxazole rCC 1.514 1.458 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
PF5 Phosphorus pentafluoride rFP 1.577 1.632 0.055
C3H7SH 1-Propanethiol rCS 1.820 1.765 -0.055
HNO2 Nitrous acid rNO 1.442 1.497 0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.476 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
AlH aluminum monohydride rAlH 1.648 1.702 0.054
C3H4N2 1H-Pyrazole rNN 1.351 1.297 -0.054
CS carbon monosulfide rCS 1.535 1.589 0.054
SeO2 Selenium dioxide rSeO 1.607 1.661 0.054
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.865 0.054
CH3PH2 Methyl phosphine rCP 1.858 1.912 0.054
NaF sodium fluoride rNaF 1.926 1.872 -0.054
HF+ hydrogen fluoride cation rHF 1.014 1.068 0.053
CH3Br methyl bromide rCBr 1.934 1.987 0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
C6H5Cl chlorobenzene rCCl 1.725 1.778 0.053
LiBr Lithium Bromide rLiBr 2.170 2.223 0.052
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.351 -0.052
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.039 -0.052
SiF4 Silicon tetrafluoride rSiF 1.554 1.606 0.052
C4H6 1-Methylcyclopropene rCC 1.515 1.567 0.052
AlO Aluminum monoxide rAlO 1.618 1.670 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
BeCl beryllium monochloride rBeCl 1.797 1.849 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
C4H5NO 3-Methylisoxazole rNO 1.403 1.351 -0.052
SiN Silicon nitride rSiN 1.575 1.626 0.051
SiC silicon monocarbide rCSi 1.722 1.773 0.051
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.499 -0.051
CH3CHS Thioacetaldehyde rCS 1.610 1.661 0.051
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.433 0.051
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.493 0.051
Na2 Sodium diatomic rNaNa 3.079 3.130 0.051
C2Cl2 dichloroacetylene rCC 1.246 1.196 -0.050
Na2 Sodium diatomic rNaNa 3.079 3.129 0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
433 molecules.