return to home page

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 B3LYP/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.328 4.900
C12H8 biphenylene rCC 1.370 2.929 1.559
C12H8 biphenylene rCC 1.372 2.483 1.111
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.402 0.972
Al2 Aluminum diatomic rAlAl 2.701 3.159 0.458
C4H6O2 2,3-Butanedione rCH 1.114 1.560 0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.536 0.444
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.554 0.441
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.548 0.435
K2 Potassium dimer rKK 3.905 4.324 0.419
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
C4H8O2 1,3-Dioxane rCH 1.095 1.454 0.359
ClFO3 Perchloryl fluoride rFCl 1.598 1.935 0.337
HClO4 perchloric acid rOCl 1.641 1.971 0.330
HClO4 perchloric acid rOCl 1.404 1.726 0.322
ClFO3 Perchloryl fluoride rClO 1.400 1.709 0.309
HClO4 perchloric acid rOCl 1.414 1.714 0.300
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.302 0.272
OClO Chlorine dioxide rClO 1.470 1.738 0.268
SO2F2 Sulfuryl fluoride rFS 1.530 1.793 0.263
SOCl2 thionyl chloride rSCl 2.076 2.331 0.255
KBr Potassium Bromide rKBr 2.821 3.069 0.249
Mg2 Magnesium diatomic rMgMg 3.891 4.137 0.246
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.321 0.245
H2SO4 Sulfuric acid rSO 1.574 1.817 0.243
ClS2 Sulfur chloride rSCl 2.071 2.312 0.241
C2H6O2S Dimethyl sulfone rSO 1.431 1.671 0.240
Cl3PO Phosphoryl chloride rPCl 1.989 2.222 0.233
Cl2+ chlorine diatomic cation rClCl 1.892 2.122 0.230
PCl5 Phosphorus pentachloride rPCl 2.020 2.249 0.229
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.711 0.226
F2SO Thionyl Fluoride rFS 1.585 1.810 0.225
S2Cl2 Disulfur dichloride rSS 1.931 2.151 0.220
S2Cl2 Disulfur dichloride rSCl 2.057 2.276 0.219
KCl Potassium Chloride rKCl 2.667 2.886 0.219
SCl sulfur monochloride rSCl 1.975 2.192 0.216
SCl sulfur monochloride rSCl 1.975 2.192 0.216
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.254 0.216
Ne2 Neon dimer rNeNe 3.100 2.884 -0.216
SSO Disulfur monoxide rSS 1.884 2.100 0.216
Cl2 Chlorine diatomic rClCl 1.988 2.203 0.215
Cl2 Chlorine diatomic rClCl 1.988 2.203 0.215
SCl2 Sulfur dichloride rSCl 2.014 2.228 0.214
SCl2 Sulfur dichloride rSCl 2.014 2.228 0.214
SO3 Sulfur trioxide rSO 1.418 1.630 0.213
SF4 Sulfur tetrafluoride rSF 1.545 1.757 0.212
BrF5 bromine pentafluoride rFBr 1.689 1.900 0.211
H2S2 HSSH rSS 2.056 2.267 0.210
CaCl calcium monochloride rClCa 2.437 2.645 0.209
PCl3 Phosphorus trichloride rPCl 2.043 2.251 0.208
PCl phosphorus chloride rPCl 2.018 2.225 0.207
SF6 Sulfur Hexafluoride rSF 1.561 1.768 0.207
SF5Cl sulfur chloropentafluoride rFS 1.576 1.783 0.207
ClF3 Chlorine trifluoride rFCl 1.597 1.801 0.204
H2SO4 Sulfuric acid rSO 1.422 1.625 0.203
KH Potassium hydride rHK 2.243 2.445 0.202
SO2F2 Sulfuryl fluoride rOS 1.405 1.606 0.201
S8 Octasulfur rSS 2.059 2.257 0.198
SiCl Clorosilylidyne rSiCl 2.061 2.258 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.893 0.197
P4 Phosphorus tetramer rPP 2.210 2.403 0.193
PCl phosphorus chloride rPCl 2.018 2.210 0.193
S2 Sulfur diatomic rSS 1.889 2.078 0.188
SO2 Sulfur dioxide rSO 1.432 1.620 0.188
BrCl Bromine monochloride rClBr 2.136 2.323 0.187
ClS2 Sulfur chloride rSS 1.906 2.092 0.186
SSO Disulfur monoxide rSO 1.456 1.642 0.186
NCl nitrogen monochloride rNCl 1.611 1.796 0.185
S2 Sulfur diatomic rSS 1.889 2.074 0.185
PBr3 Phosphorus tribromide rPBr 2.220 2.404 0.184
SiCl2 Dichlorosilylene rSiCl 2.076 2.256 0.180
SF4 Sulfur tetrafluoride rSF 1.646 1.826 0.180
SO2Cl2 Sulfuryl chloride rSO 1.443 1.623 0.180
SF2 sulfur difluoride rSF 1.587 1.765 0.177
AlCl Aluminum monochloride rAlCl 2.130 2.304 0.174
F3PO Phosphoryl fluoride rPF 1.524 1.697 0.173
PF+ phosphorus monofluoride cation rFP 1.500 1.672 0.171
PF3 Phosphorus trifluoride rPF 1.561 1.730 0.169
S2+ sulfur dimer cation rSS 1.825 1.993 0.168
Si2 Silicon diatomic rSiSi 2.246 2.414 0.168
ClO Monochlorine monoxide rClO 1.596 1.764 0.168
ClO Monochlorine monoxide rClO 1.596 1.764 0.168
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.194 0.168
Br2 Bromine diatomic rBrBr 2.281 2.448 0.167
P2H4 H2PPH2 rPP 2.219 2.386 0.167
F2SO Thionyl Fluoride rOS 1.413 1.579 0.166
PF phosphorus monofluoride rPF 1.593 1.758 0.166
CCl carbon monochloride rCCl 1.649 1.814 0.164
SF Monosulfur monofluoride rSF 1.599 1.764 0.164
BrF3 Bromine trifluoride rFBr 1.721 1.885 0.164
SiH3Cl chlorosilane rSiCl 2.051 2.214 0.163
PF5 Phosphorus pentafluoride rPF 1.534 1.697 0.163
SiHCl3 Trichlorosilane rSiCl 2.020 2.183 0.163
SiH2Cl2 dichlorosilane rSiCl 2.033 2.195 0.162
SOCl2 thionyl chloride rSO 1.443 1.605 0.162
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.965 0.162
CaH Calcium monohydride rHCa 2.003 2.164 0.162
CaH Calcium monohydride rHCa 2.003 2.164 0.162
IBr Iodine monobromide rBrI 2.469 2.630 0.161
PF phosphorus monofluoride rPF 1.593 1.753 0.160
SO Sulfur monoxide rSO 1.481 1.640 0.159
SO Sulfur monoxide rSO 1.481 1.640 0.159
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.177 0.158
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.939 0.158
BrO Bromine monoxide rOBr 1.718 1.875 0.158
I2 Iodine diatomic rII 2.665 2.823 0.158
NCl nitrogen monochloride rNCl 1.611 1.765 0.155
CCl2 dichloromethylene rCCl 1.711 1.864 0.153
NO3 Nitrogen trioxide rNO 1.238 1.389 0.152
PS phosphorus sulfide rPS 1.900 2.052 0.152
BrF5 bromine pentafluoride rFBr 1.774 1.924 0.150
GeCl Germanium monochloride rClGe 2.164 2.314 0.150
SeS Selenium monosulfide rSSe 2.037 2.186 0.150
HOCl hypochlorous acid rClO 1.691 1.840 0.149
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.938 0.148
Be2 Beryllium diatomic rBeBe 2.460 2.608 0.148
PO- phosphorus monoxide anion rOP 1.540 1.687 0.147
Cl2O Dichlorine monoxide rClO 1.696 1.843 0.147
PO2 Phosphorus dioxide rPO 1.467 1.613 0.147
Al2 Aluminum diatomic rAlAl 2.701 2.848 0.147
Si2 Silicon diatomic rSiSi 2.246 2.391 0.145
P2+ phosphorus dimer cation rPP 1.986 2.127 0.141
SO Sulfur monoxide rOS 1.500 1.640 0.140
SO Sulfur monoxide rOS 1.500 1.640 0.140
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.952 0.139
SiF2 Silicon difluoride rFSi 1.590 1.729 0.139
BrF3 Bromine trifluoride rFBr 1.810 1.946 0.136
PF5 Phosphorus pentafluoride rPF 1.577 1.713 0.136
C2H6O2S Dimethyl sulfone rCS 1.777 1.912 0.135
CO Carbon monoxide rCO 1.128 1.261 0.133
SO+ sulfur monoxide cation rOS 1.424 1.557 0.133
Se2 Selenium diatomic rSeSe 2.166 2.299 0.133
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.938 0.131
SiH3F monofluorosilane rSiF 1.595 1.725 0.130
As4 Arsenic tetramer rAsAs 2.435 2.565 0.130
Se2 Selenium diatomic rSeSe 2.166 2.295 0.129
MgCl magnesium monochloride rMgCl 2.199 2.328 0.129
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.908 0.128
Cl3PO Phosphoryl chloride rPO 1.455 1.582 0.127
PCl5 Phosphorus pentachloride rPCl 2.214 2.340 0.126
BrF Bromine monofluoride rFBr 1.759 1.884 0.125
GeCl2 Germanium dichloride rClGe 2.186 2.310 0.124
C2H4S Thiirane rCS 1.815 1.939 0.124
SiS silicon monosulfide rSiS 1.929 2.053 0.124
F3PO Phosphoryl fluoride rPO 1.436 1.558 0.122
AlCl3 Aluminum trichloride rAlCl 2.060 2.180 0.120
BCl boron monochloride rBCl 1.719 1.839 0.120
CH3CH2Cl Ethyl chloride rCCl 1.789 1.908 0.119
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.885 0.119
ClNO2 Nitryl chloride rNCl 1.840 1.958 0.118
NS Mononitrogen monosulfide rNS 1.497 1.615 0.118
PO Phosphorus monoxide rPO 1.476 1.593 0.117
BBr Boron monobromide rBBr 1.888 2.005 0.117
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.915 0.116
Ne2+ Neon dimer cation rNeNe 1.765 1.880 0.115
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.909 0.115
HOBr Hypobromous acid rBrO 1.834 1.949 0.115
HOBr Hypobromous acid rBrO 1.834 1.949 0.115
He2+ helium dimer cation rHeHe 1.081 1.196 0.115
AlS Aluminum sulfide rAlS 2.029 2.144 0.115
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.906 0.113
C6H5Cl chlorobenzene rCCl 1.725 1.837 0.112
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.879 0.112
SeO2 Selenium dioxide rSeO 1.607 1.719 0.112
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.901 0.111
P2 Phosphorus diatomic rPP 1.893 2.005 0.111
P2 Phosphorus diatomic rPP 1.893 2.005 0.111
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.887 0.111
CH3COCl Acetyl Chloride rCCl 1.798 1.909 0.111
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.910 0.111
C2Cl2 dichloroacetylene rCCl 1.612 1.722 0.110
C2 Carbon diatomic rCC 1.243 1.352 0.110
CH2Cl chloromethyl radical rCCl 1.691 1.799 0.108
CH2Cl chloromethyl radical rCCl 1.691 1.799 0.108
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.911 0.107
B2 Boron diatomic rBB 1.590 1.697 0.107
B2 Boron diatomic rBB 1.590 1.697 0.107
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.816 0.106
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.834 0.106
SeO Selenium monoxide rSeO 1.639 1.745 0.105
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.903 0.105
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.924 0.105
SeO Selenium monoxide rSeO 1.639 1.745 0.105
SiF4 Silicon tetrafluoride rSiF 1.554 1.658 0.104
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.920 0.104
AsF Arsenic monofluoride rFAs 1.736 1.839 0.103
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.821 0.103
CH2FCl fluorochloromethane rCCl 1.762 1.865 0.103
CH2CHCl Ethene, chloro- rCCl 1.726 1.829 0.103
C3H7SH 1-Propanethiol rCS 1.820 1.923 0.103
CH3CH2SH ethanethiol rCS 1.820 1.922 0.102
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.836 0.101
AlF Aluminum monofluoride rAlF 1.654 1.756 0.101
C5H6S Thiophene, 3-methyl- rCS 1.714 1.815 0.101
CCl2O Phosgene rCCl 1.737 1.837 0.101
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.912 0.101
C12H8 biphenylene rCC 1.432 1.533 0.101
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.865 0.100
AsF Arsenic monofluoride rFAs 1.736 1.835 0.099
C4H4S Thiophene rCS 1.714 1.812 0.098
CH3Cl Methyl chloride rCCl 1.785 1.884 0.098
NaBr Sodium Bromide rNaBr 2.502 2.600 0.098
CHF2Cl difluorochloromethane rCCl 1.747 1.844 0.097
CF2Cl2 difluorodichloromethane rCCl 1.744 1.841 0.097
CHClCCl2 Trichloroethylene rCCl 1.720 1.816 0.096
HPO HPO rPO 1.512 1.608 0.096
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.905 0.095
C2H5Br Ethyl bromide rCBr 1.950 2.045 0.095
CCl4 Carbon tetrachloride rCCl 1.767 1.862 0.095
CH3SCH3 Dimethyl sulfide rCS 1.802 1.896 0.094
CHCl3 Chloroform rCCl 1.762 1.856 0.094
C3H6S Thietane rCS 1.847 1.941 0.094
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.897 0.093
CH3COF Acetyl fluoride rCF 1.348 1.440 0.092
HCF Fluoromethylene rCF 1.305 1.396 0.091
CHClCCl2 Trichloroethylene rCCl 1.714 1.804 0.090
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.808 0.090
CF Fluoromethylidyne rCF 1.276 1.366 0.089
CH2Cl2 Methylene chloride rCCl 1.772 1.862 0.089
GaCl Gallium monochloride rClGa 2.202 2.291 0.089
NF3 Nitrogen trifluoride rNF 1.365 1.454 0.089
AlN Aluminum nitride rNAl 1.786 1.876 0.089
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
C4H8S Thiophene, tetrahydro- rCS 1.835 1.924 0.089
N2F2 (Z)-Difluorodiazene rNF 1.384 1.473 0.089
ClCN chlorocyanogen rCCl 1.629 1.717 0.088
MgCl2 Magnesium dichloride rMgCl 2.180 2.268 0.088
CH3SH Methanethiol rCS 1.818 1.906 0.088
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.851 0.088
CHClCCl2 Trichloroethylene rCCl 1.712 1.799 0.087
CuCl Copper monochloride rCuCl 2.051 2.138 0.087
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.936 0.087
CF2 Difluoromethylene rCF 1.297 1.384 0.086
CF2 Difluoromethylene rCF 1.297 1.383 0.086
BeCl2 Beryllium chloride rBeCl 1.750 1.836 0.086
CH3OCl methyl hypochlorite rCO 1.389 1.475 0.086
CH3I methyl iodide rCI 2.136 2.222 0.086
NF nitrogen fluoride rNF 1.317 1.402 0.085
C2Cl4 Tetrachloroethylene rCCl 1.718 1.803 0.085
CH3Br methyl bromide rCBr 1.934 2.019 0.085
AlO Aluminum monoxide rAlO 1.618 1.702 0.084
MgS magnesium sulfide rMgS 2.143 2.225 0.082
CS carbon monosulfide rCS 1.535 1.617 0.082
CH3CH2O Ethoxy radical rCC 1.521 1.440 -0.081
B2 Boron diatomic rBB 1.590 1.670 0.080
B2 Boron diatomic rBB 1.590 1.670 0.080
C2H4O Ethylene oxide rCO 1.425 1.506 0.080
CHBr3 bromoform rCBr 1.924 2.004 0.080
SiO Silicon monoxide rSiO 1.510 1.589 0.079
CBr4 Carbon tetrabromide rCBr 1.942 2.021 0.079
HFCO formyl fluoride rCF 1.338 1.417 0.079
NO- nitric oxide anion rNO 1.258 1.337 0.079
CH3CHS Thioacetaldehyde rCS 1.610 1.689 0.079
NaK Sodium Potassium rNaK 3.589 3.668 0.079
C2H3Br vinyl bromide rCBr 1.884 1.962 0.078
NS+ nitrogen sulfide cation rNS 1.440 1.518 0.078
C12H8 biphenylene rCC 1.524 1.446 -0.078
C4H6 1-Methylcyclopropene rCC 1.476 1.554 0.078
HCF Fluoromethylene rCF 1.305 1.382 0.077
CH2Br2 dibromomethane rCBr 1.925 2.002 0.077
C3H6O Propylene oxide rCO 1.436 1.513 0.077
NaCl Sodium Chloride rNaCl 2.361 2.438 0.077
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.828 0.076
GeF Germanium monofluoride rFGe 1.745 1.821 0.076
C3F8 perfluoropropane rCF 1.330 1.406 0.076
NaLi lithium sodium rLiNa 2.889 2.965 0.076
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.298 0.075
CH3PH2 Methyl phosphine rCP 1.858 1.933 0.075
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
HCNO fulminic acid rNO 1.199 1.274 0.075
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.506 0.074
NO- nitric oxide anion rNO 1.258 1.332 0.074
C3H8O2 1,3-Propanediol rCO 1.410 1.484 0.074
BeCl beryllium chloride rBeCl 1.797 1.870 0.073
N2O Nitrous oxide rNO 1.184 1.257 0.072
Si2H6 disilane rSiSi 2.320 2.392 0.072
C2F6 hexafluoroethane rCF 1.320 1.392 0.072
HPO HPO rPH 1.433 1.505 0.072
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.411 0.071
CH3CH2SH ethanethiol rSH 1.322 1.393 0.071
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.399 0.071
CH3NO3 Methyl nitrate rNO 1.205 1.276 0.071
NF nitrogen fluoride rNF 1.317 1.388 0.071
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.435 0.071
F3NO Nitrogen trifluoride oxide rNF 1.431 1.502 0.071
CH2F2 Methane, difluoro- rCF 1.351 1.422 0.071
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.512 0.070
BS boron sulfide rBS 1.609 1.679 0.070
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.423 0.070
CF3I trifluoroiodomethane rCF 1.329 1.398 0.070
OCS Carbonyl sulfide rCS 1.560 1.630 0.070
C2H4F2 1,2-difluoroethane rCF 1.390 1.460 0.070
CF2O Carbonic difluoride rCF 1.312 1.381 0.069
CH2O2 Dioxirane rCO 1.388 1.457 0.069
CH3F Methyl fluoride rCF 1.383 1.452 0.069
H2CS Thioformaldehyde rCS 1.611 1.679 0.068
C2H5F fluoroethane rCF 1.398 1.466 0.068
CF4 Carbon tetrafluoride rCF 1.315 1.383 0.068
C3H3NO Isoxazole rNO 1.399 1.467 0.068
FNO3 Fluorine nitrate rNO 1.507 1.575 0.068
ZnS Zinc sulfide rSZn 2.046 2.114 0.068
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.012 0.068
CF3Br Bromotrifluoromethane rCF 1.327 1.394 0.068
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.471 0.068
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.392 0.067
O2 Oxygen diatomic rOO 1.208 1.275 0.067
C3H8O2 Methane, dimethoxy- rCO 1.382 1.449 0.067
As2 Arsenic diatomic rAsAs 2.103 2.169 0.067
B2Cl4 Diboron tetrachloride rBCl 1.750 1.817 0.067
C4H5NO 3-Methylisoxazole rNO 1.403 1.469 0.066
AlF3 Aluminum trifluoride rAlF 1.630 1.696 0.066
AlF3 Aluminum trifluoride rAlF 1.630 1.696 0.066
CF3COOH trifluoroacetic acid rCF 1.325 1.391 0.066
C6H5NO2 Nitrobenzene rNO 1.223 1.289 0.066
BCl3 Borane, trichloro- rBCl 1.742 1.808 0.066
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
CHF3 Methane, trifluoro- rCF 1.332 1.398 0.066
BBr3 Boron tribromide rBBr 1.893 1.959 0.066
FO Oxygen monofluoride rFO 1.354 1.420 0.066
PH phosphorus monohydride rHP 1.418 1.483 0.065
HNO3 Nitric acid rNO 1.211 1.276 0.065
CH3CHNOH Acetaldoxime rNO 1.408 1.473 0.065
O2 Oxygen diatomic rOO 1.208 1.273 0.065
HCl+ hydrogen chloride cation rHCl 1.315 1.380 0.065
CSe Carbon monoselenide rCSe 1.676 1.741 0.065
HO2 Hydroperoxy radical rOO 1.331 1.396 0.065
PH phosphorus monohydride rHP 1.418 1.483 0.065
C2H4F2 1,2-difluoroethane rCF 1.390 1.455 0.065
CH2O2 Dioxirane rOO 1.516 1.580 0.065
CH2CHF Ethene, fluoro- rCF 1.347 1.411 0.064
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.234 0.064
SiH+ silicon monohydride cation rHSi 1.504 1.568 0.064
BF Boron monofluoride rBF 1.267 1.331 0.064
CH3SH Methanethiol rSH 1.329 1.393 0.064
ClNO Nitrosyl chloride rNCl 1.975 2.039 0.064
LiBr Lithium Bromide rLiBr 2.170 2.235 0.064
H2S Hydrogen sulfide rSH 1.328 1.392 0.064
CFCl3 Trichloromonofluoromethane rCF 1.345 1.409 0.064
ArH+ Argon hydride cation rHAr 1.292 1.356 0.064
PH phosphorus monohydride rHP 1.420 1.483 0.063
NO2 Nitrogen dioxide rNO 1.193 1.257 0.063
O2+ diatomic oxygen cation rOO 1.116 1.180 0.063
O2+ diatomic oxygen cation rOO 1.116 1.180 0.063
CF3 Trifluoromethyl radical rCF 1.318 1.381 0.063
PH phosphorus monohydride rHP 1.420 1.483 0.063
CH3ONO Methyl nitrite rNO 1.182 1.245 0.063
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.484 0.063
AlH aluminum monohydride rAlH 1.648 1.711 0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.278 0.063
SiH Silylidyne rSiH 1.520 1.583 0.062
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.397 0.062
CS2 Carbon disulfide rCS 1.554 1.616 0.062
C4H10O Propane, 2-methoxy- rCO 1.422 1.484 0.062
CH3NO3 Methyl nitrate rNO 1.402 1.464 0.062
FCN Cyanogen fluoride rCF 1.262 1.324 0.062
FNO3 Fluorine nitrate rNO 1.184 1.246 0.062
N2O3 Dinitrogen trioxide rNO 1.202 1.264 0.062
CH3SeH Methane selenol rCSe 1.959 2.020 0.061
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.481 0.061
PH phosphorus monohydride rPH 1.422 1.483 0.061
F3NO Nitrogen trifluoride oxide rNO 1.158 1.219 0.061
BrCN Cyanogen bromide rCBr 1.789 1.850 0.061
C3H6O Oxetane rCO 1.446 1.507 0.061
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.568 0.061
PH phosphorus monohydride rPH 1.422 1.483 0.061
NF2 Difluoroamino radical rNF 1.370 1.431 0.061
DS Mercapto-d rSD 1.341 1.401 0.061
F2O Difluorine monoxide rFO 1.405 1.465 0.060
SH Mercapto radical rSH 1.341 1.401 0.060
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.404 0.060
CH3NO2 Methane, nitro- rNO 1.224 1.284 0.060
HCS+ Thioformyl cation rCS 1.478 1.538 0.060
CP Carbon monophosphide rCP 1.562 1.622 0.060
N2O4 Dinitrogen tetroxide rNO 1.190 1.250 0.060
C6H5F Fluorobenzene rCF 1.354 1.414 0.060
H2O3 Hydrogen trioxide rOO 1.428 1.488 0.060
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.383 0.060
C4H10O Methyl propyl ether rCO 1.408 1.468 0.060
C6F6 hexafluorobenzene rCF 1.325 1.384 0.059
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.557 0.059
FNO Nitrosyl fluoride rNO 1.136 1.195 0.059
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.481 0.059
HN3 hydrogen azide rNH 0.975 1.034 0.059
HCl Hydrogen chloride rHCl 1.275 1.333 0.058
MgF Magnesium monofluoride rMgF 1.750 1.808 0.058
DCl Hydrochloric acid-d rDCl 1.275 1.333 0.058
C4H8O2 Ethyl acetate rCO 1.345 1.403 0.058
ClNO Nitrosyl chloride rNO 1.139 1.196 0.057
C3H7SH 1-Propanethiol rSH 1.336 1.393 0.057
BHCl2 Borane, dichloro- rBCl 1.750 1.807 0.057
C3O2 Carbon suboxide rCO 1.146 1.203 0.057
HNO3 Nitric acid rNO 1.199 1.256 0.057
HBS hydrogen boron sulfide rBS 1.599 1.657 0.057
C4H2O3 Maleic Anhydride rCO 1.386 1.443 0.057
HNO2 Nitrous acid rNO 1.169 1.226 0.057
C2HF3 Trifluoroethylene rCF 1.316 1.372 0.056
HNO3 Nitric acid rNO 1.406 1.462 0.056
C4H8O Furan, tetrahydro- rCO 1.428 1.484 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.398 0.056
N2O3 Dinitrogen trioxide rNO 1.142 1.198 0.056
H2S2 HSSH rSH 1.342 1.398 0.056
C4H10O Ethoxy ethane rCO 1.411 1.466 0.055
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.482 1.537 0.055
CH3ONO Methyl nitrite rCO 1.437 1.492 0.055
CF2Cl2 difluorodichloromethane rCF 1.345 1.400 0.055
CF3Br Bromotrifluoromethane rCBr 1.923 1.978 0.055
SiH2 silicon dihydride rSiH 1.514 1.569 0.055
FNO3 Fluorine nitrate rFO 1.409 1.464 0.055
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.466 0.054
CH3NO3 Methyl nitrate rNO 1.208 1.262 0.054
PH+ phosphorus monohydride cation rHP 1.435 1.489 0.054
NO Nitric oxide rNO 1.154 1.208 0.054
CHF2Cl difluorochloromethane rCF 1.350 1.404 0.054
O3 Ozone rOO 1.278 1.332 0.054
HNO Nitrosyl hydride rNO 1.209 1.263 0.054
CH2FCl fluorochloromethane rCF 1.370 1.424 0.054
C2F4 Tetrafluoroethylene rCF 1.319 1.372 0.053
CH3ONO Methyl nitrite rNO 1.398 1.451 0.053
C2HF3 Trifluoroethylene rCF 1.342 1.395 0.053
CH3NO3 Methyl nitrate rCO 1.437 1.490 0.053
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.920 0.052
HCCF Fluoroacetylene rCF 1.279 1.331 0.052
CH3CH(NH2)COOH Alanine rCO 1.192 1.244 0.052
GeH germylidene rHGe 1.588 1.640 0.052
AlN Aluminum nitride rNAl 1.786 1.734 -0.052
C2H6O2 1,2-Ethanediol rCO 1.420 1.472 0.052
CH2PH H2CPH rPH 1.420 1.472 0.052
CH2PH H2CPH rPH 1.420 1.472 0.052
AlH+ aluminum monohydride cation rHAl 1.602 1.654 0.052
SH+ sulfur monohydride cation rHS 1.374 1.426 0.052
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.466 0.052
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.472 0.052
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.459 0.052
CH3SiH3 methyl silane rSiC 1.869 1.920 0.051
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.529 -0.051
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.356 0.051
CH2PH H2CPH rCP 1.673 1.724 0.051
CH2PH H2CPH rCP 1.673 1.724 0.051
C3H8O2 Propylene glycol rCO 1.420 1.470 0.050
ClNO2 Nitryl chloride rNO 1.202 1.252 0.050
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.466 0.050
BC boron monocarbide rBC 1.491 1.541 0.050
445 molecules.