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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 B3LYP/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.295 4.867
C12H8 biphenylene rCC 1.370 2.917 1.547
H2ONH3 Water Ammonia Dimer rNH 2.983 1.787 -1.196
C12H8 biphenylene rCC 1.372 2.471 1.099
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.392 0.962
Al2 Aluminum diatomic rAlAl 2.701 3.216 0.515
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.541 0.428
C4H8O2 1,3-Dioxane rCH 1.095 1.448 0.353
ClFO3 Perchloryl fluoride rFCl 1.598 1.949 0.351
HClO4 perchloric acid rOCl 1.641 1.990 0.349
Ne2 Neon dimer rNeNe 3.100 2.756 -0.344
HClO4 perchloric acid rOCl 1.404 1.719 0.315
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.336 0.306
ClFO3 Perchloryl fluoride rClO 1.400 1.702 0.302
HClO4 perchloric acid rOCl 1.414 1.708 0.294
SOCl2 thionyl chloride rSCl 2.076 2.362 0.286
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.354 0.278
OClO Chlorine dioxide rClO 1.470 1.743 0.273
Cl2+ chlorine diatomic cation rClCl 1.892 2.158 0.266
S2Cl2 Disulfur dichloride rSS 1.931 2.178 0.247
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.282 0.244
SCl sulfur monochloride rSCl 1.975 2.218 0.242
SCl sulfur monochloride rSCl 1.975 2.218 0.242
H2S2 HSSH rSS 2.056 2.298 0.242
SSO Disulfur monoxide rSS 1.884 2.125 0.241
SO2F2 Sulfuryl fluoride rFS 1.530 1.771 0.241
P4 Phosphorus tetramer rPP 2.210 2.450 0.240
S2Cl2 Disulfur dichloride rSCl 2.057 2.296 0.239
SCl2 Sulfur dichloride rSCl 2.014 2.251 0.237
SCl2 Sulfur dichloride rSCl 2.014 2.251 0.237
Cl3PO Phosphoryl chloride rPCl 1.989 2.226 0.237
Cl2 Chlorine diatomic rClCl 1.988 2.224 0.237
Cl2 Chlorine diatomic rClCl 1.988 2.224 0.236
PCl5 Phosphorus pentachloride rPCl 2.020 2.249 0.229
Br2 Bromine diatomic rBrBr 2.281 2.510 0.229
S8 Octasulfur rSS 2.059 2.288 0.229
BrCl Bromine monochloride rClBr 2.136 2.360 0.224
PBr3 Phosphorus tribromide rPBr 2.220 2.443 0.223
CaCl calcium monochloride rClCa 2.437 2.660 0.223
ClF3 Chlorine trifluoride rFCl 1.597 1.813 0.217
PCl phosphorus chloride rPCl 2.018 2.233 0.216
C2H6O2S Dimethyl sulfone rSO 1.431 1.643 0.212
PCl3 Phosphorus trichloride rPCl 2.043 2.253 0.210
H2SO4 Sulfuric acid rSO 1.574 1.783 0.209
F2SO Thionyl Fluoride rFS 1.585 1.794 0.209
IBr Iodine monobromide rBrI 2.469 2.677 0.208
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.692 0.207
S2 Sulfur diatomic rSS 1.889 2.096 0.207
ClF3 Chlorine trifluoride rFCl 1.697 1.899 0.203
S2 Sulfur diatomic rSS 1.889 2.091 0.202
PCl phosphorus chloride rPCl 2.018 2.219 0.201
I2 Iodine diatomic rII 2.665 2.863 0.197
SO3 Sulfur trioxide rSO 1.418 1.613 0.195
BrF5 bromine pentafluoride rFBr 1.689 1.884 0.195
SF4 Sulfur tetrafluoride rSF 1.545 1.738 0.193
SF5Cl sulfur chloropentafluoride rFS 1.576 1.769 0.193
SF6 Sulfur Hexafluoride rSF 1.561 1.751 0.190
NCl nitrogen monochloride rNCl 1.611 1.800 0.190
As4 Arsenic tetramer rAsAs 2.435 2.623 0.188
SO2F2 Sulfuryl fluoride rOS 1.405 1.588 0.183
H2SO4 Sulfuric acid rSO 1.422 1.603 0.181
SO2 Sulfur dioxide rSO 1.432 1.610 0.178
P2H4 H2PPH2 rPP 2.219 2.395 0.176
SeS Selenium monosulfide rSSe 2.037 2.212 0.175
S2+ sulfur dimer cation rSS 1.825 1.998 0.173
SSO Disulfur monoxide rSO 1.456 1.628 0.172
Se2 Selenium diatomic rSeSe 2.166 2.336 0.170
SF4 Sulfur tetrafluoride rSF 1.646 1.815 0.169
BrO Bromine monoxide rOBr 1.718 1.886 0.168
Se2 Selenium diatomic rSeSe 2.166 2.332 0.166
BrF3 Bromine trifluoride rFBr 1.721 1.884 0.163
SF2 sulfur difluoride rSF 1.587 1.750 0.163
CCl carbon monochloride rCCl 1.649 1.811 0.162
KBr Potassium Bromide rKBr 2.821 2.982 0.161
SO2Cl2 Sulfuryl chloride rSO 1.443 1.603 0.160
SiCl Clorosilylidyne rSiCl 2.061 2.220 0.159
NCl nitrogen monochloride rNCl 1.611 1.768 0.157
F2SO Thionyl Fluoride rOS 1.413 1.569 0.157
F3PO Phosphoryl fluoride rPF 1.524 1.680 0.156
PS phosphorus sulfide rPS 1.900 2.055 0.155
Al2 Aluminum diatomic rAlAl 2.701 2.854 0.153
CaH Calcium monohydride rHCa 2.003 2.155 0.152
CaH Calcium monohydride rHCa 2.003 2.155 0.152
SO Sulfur monoxide rSO 1.481 1.633 0.152
SO Sulfur monoxide rSO 1.481 1.633 0.152
GeCl Germanium monochloride rClGe 2.164 2.314 0.151
AlCl Aluminum monochloride rAlCl 2.130 2.280 0.150
CCl2 dichloromethylene rCCl 1.711 1.861 0.149
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.952 0.149
Cl2O Dichlorine monoxide rClO 1.696 1.844 0.148
PF5 Phosphorus pentafluoride rPF 1.534 1.682 0.148
PF3 Phosphorus trifluoride rPF 1.561 1.709 0.148
CaF Calcuium monofluoride rFCa 1.967 2.114 0.147
HOCl hypochlorous acid rClO 1.691 1.838 0.147
SOCl2 thionyl chloride rSO 1.443 1.589 0.146
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.927 0.146
PF+ phosphorus monofluoride cation rFP 1.500 1.646 0.145
SiCl2 Dichlorosilylene rSiCl 2.076 2.220 0.144
BrF5 bromine pentafluoride rFBr 1.774 1.916 0.142
PF phosphorus monofluoride rPF 1.593 1.735 0.142
PO- phosphorus monoxide anion rOP 1.540 1.682 0.142
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.930 0.140
BrF3 Bromine trifluoride rFBr 1.810 1.950 0.140
SiH3Cl chlorosilane rSiCl 2.051 2.189 0.139
PF phosphorus monofluoride rPF 1.593 1.730 0.137
PO2 Phosphorus dioxide rPO 1.467 1.603 0.136
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.162 0.136
SiH2Cl2 dichlorosilane rSiCl 2.033 2.168 0.135
ClNO2 Nitryl chloride rNCl 1.840 1.975 0.135
P2+ phosphorus dimer cation rPP 1.986 2.121 0.135
SiHCl3 Trichlorosilane rSiCl 2.020 2.154 0.134
SO Sulfur monoxide rOS 1.500 1.633 0.133
SO Sulfur monoxide rOS 1.500 1.633 0.133
BrF Bromine monofluoride rFBr 1.759 1.891 0.132
NaLi lithium sodium rLiNa 2.889 3.020 0.131
BBr Boron monobromide rBBr 1.888 2.017 0.129
ZnS Zinc sulfide rSZn 2.046 2.174 0.128
PCl5 Phosphorus pentachloride rPCl 2.214 2.342 0.128
Si2 Silicon diatomic rSiSi 2.246 2.373 0.127
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.939 0.126
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.145 0.126
PF5 Phosphorus pentafluoride rPF 1.577 1.702 0.125
SO+ sulfur monoxide cation rOS 1.424 1.549 0.125
CO Carbon monoxide rCO 1.128 1.252 0.124
KCl Potassium Chloride rKCl 2.667 2.790 0.123
CaOH Calcium monohydroxide rOCa 1.976 2.096 0.120
HOBr Hypobromous acid rBrO 1.834 1.954 0.120
HOBr Hypobromous acid rBrO 1.834 1.954 0.120
BCl boron monochloride rBCl 1.719 1.839 0.119
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.926 0.119
GeCl2 Germanium dichloride rClGe 2.186 2.304 0.118
C2H6O2S Dimethyl sulfone rCS 1.777 1.895 0.118
F3PO Phosphoryl fluoride rPO 1.436 1.553 0.117
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.897 0.117
NaBr Sodium Bromide rNaBr 2.502 2.619 0.117
C2H4S Thiirane rCS 1.815 1.930 0.115
AlCl3 Aluminum trichloride rAlCl 2.060 2.174 0.114
Cl3PO Phosphoryl chloride rPO 1.455 1.568 0.113
AlS Aluminum sulfide rAlS 2.029 2.140 0.111
CH3COCl Acetyl Chloride rCCl 1.798 1.908 0.110
PO Phosphorus monoxide rPO 1.476 1.585 0.109
PO Phosphorus monoxide rPO 1.476 1.585 0.109
SeO2 Selenium dioxide rSeO 1.607 1.716 0.109
CH3CH2Cl Ethyl chloride rCCl 1.789 1.898 0.109
SeO Selenium monoxide rSeO 1.639 1.748 0.109
SeO Selenium monoxide rSeO 1.639 1.748 0.109
GaCl Gallium monochloride rClGa 2.202 2.309 0.108
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.906 0.107
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.873 0.107
Si2 Silicon diatomic rSiSi 2.246 2.353 0.107
Ne2+ Neon dimer cation rNeNe 1.765 1.871 0.106
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.899 0.105
P2 Phosphorus diatomic rPP 1.893 1.997 0.104
P2 Phosphorus diatomic rPP 1.893 1.997 0.104
SiH3F monofluorosilane rSiF 1.595 1.698 0.103
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.896 0.103
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.893 0.103
C2H5Br Ethyl bromide rCBr 1.950 2.052 0.102
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.877 0.101
CuCl Copper monochloride rCuCl 2.051 2.153 0.101
SiF2 Silicon difluoride rFSi 1.590 1.691 0.101
KF Potassium Fluoride rKF 2.171 2.272 0.100
C6H5Cl chlorobenzene rCCl 1.725 1.825 0.100
C2 Carbon diatomic rCC 1.243 1.343 0.100
LiBr Lithium Bromide rLiBr 2.170 2.269 0.099
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.897 0.098
CH2FCl fluorochloromethane rCCl 1.762 1.860 0.098
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.901 0.097
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.864 0.097
CH2Cl chloromethyl radical rCCl 1.691 1.788 0.097
CH2Cl chloromethyl radical rCCl 1.691 1.787 0.096
SiS silicon monosulfide rSiS 1.929 2.025 0.096
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.894 0.096
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.823 0.095
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.914 0.095
C2Cl2 dichloroacetylene rCCl 1.612 1.706 0.095
CH3Br methyl bromide rCBr 1.934 2.028 0.094
Zn(CH3)2 dimethyl zinc rZnC 1.930 2.024 0.094
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.910 0.094
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.803 0.093
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.810 0.092
CHF2Cl difluorochloromethane rCCl 1.747 1.839 0.092
CH2CHCl Ethene, chloro- rCCl 1.726 1.818 0.092
C3H7SH 1-Propanethiol rCS 1.820 1.912 0.092
CH3CH2SH ethanethiol rCS 1.820 1.912 0.092
AsF Arsenic monofluoride rFAs 1.736 1.828 0.092
CCl2O Phosgene rCCl 1.737 1.828 0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
Be2 Beryllium diatomic rBeBe 2.460 2.551 0.091
CH3CH2O Ethoxy radical rCC 1.521 1.430 -0.091
As2 Arsenic diatomic rAsAs 2.103 2.193 0.090
B2 Boron diatomic rBB 1.590 1.680 0.090
B2 Boron diatomic rBB 1.590 1.680 0.090
CH3Cl Methyl chloride rCCl 1.785 1.875 0.090
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.824 0.089
NF3 Nitrogen trifluoride rNF 1.365 1.454 0.089
HPO HPO rPO 1.512 1.601 0.089
N2F2 (Z)-Difluorodiazene rNF 1.384 1.473 0.089
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.899 0.088
CHBr3 bromoform rCBr 1.924 2.012 0.088
CF2Cl2 difluorodichloromethane rCCl 1.744 1.832 0.088
AsF Arsenic monofluoride rFAs 1.736 1.824 0.088
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.897 0.087
CH3COF Acetyl fluoride rCF 1.348 1.434 0.086
C5H6S Thiophene, 3-methyl- rCS 1.714 1.800 0.086
CBr4 Carbon tetrabromide rCBr 1.942 2.028 0.086
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.851 0.086
CH2Br2 dibromomethane rCBr 1.925 2.011 0.086
SiF4 Silicon tetrafluoride rSiF 1.554 1.640 0.086
C12H8 biphenylene rCC 1.524 1.439 -0.085
C3H6S Thietane rCS 1.847 1.932 0.085
CH3SCH3 Dimethyl sulfide rCS 1.802 1.887 0.085
HCF Fluoromethylene rCF 1.305 1.390 0.085
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.888 0.084
AlF Aluminum monofluoride rAlF 1.654 1.738 0.084
FNO3 Fluorine nitrate rNO 1.507 1.591 0.084
CHClCCl2 Trichloroethylene rCCl 1.720 1.804 0.084
C4H4S Thiophene rCS 1.714 1.798 0.084
CF Fluoromethylidyne rCF 1.276 1.359 0.083
ZnH2 Zinc hydride rHZn 1.535 1.617 0.082
CF2 Difluoromethylene rCF 1.297 1.379 0.082
C2H3Br vinyl bromide rCBr 1.884 1.966 0.082
NF nitrogen fluoride rNF 1.317 1.398 0.081
CHCl3 Chloroform rCCl 1.762 1.843 0.081
CHClCCl2 Trichloroethylene rCCl 1.714 1.794 0.080
CH3OCl methyl hypochlorite rCO 1.389 1.469 0.080
CH2Cl2 Methylene chloride rCCl 1.772 1.852 0.079
BF Boron monofluoride rBF 1.267 1.346 0.079
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.796 0.079
CH3SH Methanethiol rCS 1.818 1.896 0.078
CCl4 Carbon tetrachloride rCCl 1.767 1.845 0.078
ClNO Nitrosyl chloride rNCl 1.975 2.053 0.078
C4H8S Thiophene, tetrahydro- rCS 1.835 1.913 0.078
BeCl beryllium chloride rBeCl 1.797 1.875 0.078
KH Potassium hydride rHK 2.243 2.320 0.078
BeCl2 Beryllium chloride rBeCl 1.750 1.827 0.077
CF2 Difluoromethylene rCF 1.297 1.374 0.077
AlN Aluminum nitride rNAl 1.786 1.863 0.077
MgCl magnesium monochloride rMgCl 2.199 2.276 0.077
NO- nitric oxide anion rNO 1.258 1.333 0.075
F3NO Nitrogen trifluoride oxide rNF 1.431 1.506 0.075
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.839 0.075
BeF Beryllium monofluoride rBeF 1.361 1.436 0.075
NaCl Sodium Chloride rNaCl 2.361 2.435 0.074
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.923 0.074
HFCO formyl fluoride rCF 1.338 1.412 0.074
C2H4O Ethylene oxide rCO 1.425 1.499 0.074
CHClCCl2 Trichloroethylene rCCl 1.712 1.785 0.073
C2Cl4 Tetrachloroethylene rCCl 1.718 1.790 0.072
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.824 0.072
NO- nitric oxide anion rNO 1.258 1.329 0.071
NS+ nitrogen sulfide cation rNS 1.440 1.511 0.071
AlO Aluminum monoxide rAlO 1.618 1.689 0.071
Mg2 Magnesium diatomic rMgMg 3.891 3.961 0.071
C3H6O Propylene oxide rCO 1.436 1.506 0.070
K2 Potassium dimer rKK 3.905 3.975 0.070
C3F8 perfluoropropane rCF 1.330 1.399 0.069
HCF Fluoromethylene rCF 1.305 1.374 0.069
C4H6 1-Methylcyclopropene rCC 1.476 1.545 0.069
ClCN chlorocyanogen rCCl 1.629 1.697 0.068
FO Oxygen monofluoride rFO 1.354 1.422 0.068
NF nitrogen fluoride rNF 1.317 1.384 0.067
CH2F2 Methane, difluoro- rCF 1.351 1.418 0.067
CF3Br Bromotrifluoromethane rCBr 1.923 1.990 0.067
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.395 0.066
CH3NO3 Methyl nitrate rNO 1.402 1.468 0.066
C3H8O2 1,3-Propanediol rCO 1.410 1.476 0.066
CH2O2 Dioxirane rCO 1.388 1.454 0.066
LiCl lithium chloride rLiCl 2.021 2.087 0.066
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.430 0.066
C2F6 hexafluoroethane rCF 1.320 1.386 0.066
CH3CHS Thioacetaldehyde rCS 1.610 1.676 0.066
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.406 0.066
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.288 0.065
C2H4F2 1,2-difluoroethane rCF 1.390 1.455 0.065
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.009 0.065
CH3F Methyl fluoride rCF 1.383 1.448 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.507 0.065
CF3I trifluoroiodomethane rCF 1.329 1.393 0.064
AlN Aluminum nitride rNAl 1.786 1.722 -0.064
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.496 0.064
F2O Difluorine monoxide rFO 1.405 1.469 0.064
C2H5F fluoroethane rCF 1.398 1.462 0.064
CF2O Carbonic difluoride rCF 1.312 1.375 0.063
CSe Carbon monoselenide rCSe 1.676 1.739 0.063
O2 Oxygen diatomic rOO 1.208 1.270 0.063
HO2 Hydroperoxy radical rOO 1.331 1.393 0.063
BBr3 Boron tribromide rBBr 1.893 1.956 0.063
HPO HPO rPH 1.433 1.495 0.062
CF4 Carbon tetrafluoride rCF 1.315 1.377 0.062
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.483 0.062
CF3Br Bromotrifluoromethane rCF 1.327 1.388 0.061
CHF3 Methane, trifluoro- rCF 1.332 1.393 0.061
C2H4F2 1,2-difluoroethane rCF 1.390 1.451 0.061
O2 Oxygen diatomic rOO 1.208 1.268 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
GeF Germanium monofluoride rFGe 1.745 1.806 0.061
CF3COOH trifluoroacetic acid rCF 1.325 1.386 0.061
CH3PH2 Methyl phosphine rCP 1.858 1.918 0.060
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.379 0.060
CH3NO3 Methyl nitrate rNO 1.205 1.265 0.060
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.385 0.060
HNO3 Nitric acid rNO 1.406 1.465 0.059
C3H8O2 Methane, dimethoxy- rCO 1.382 1.441 0.059
NF2 Difluoroamino radical rNF 1.370 1.429 0.059
CH3CH2SH ethanethiol rSH 1.322 1.381 0.059
AlF3 Aluminum trifluoride rAlF 1.630 1.688 0.058
AlF3 Aluminum trifluoride rAlF 1.630 1.688 0.058
CH2O2 Dioxirane rOO 1.516 1.574 0.058
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.411 0.058
C3H8O2 Propylene glycol rCO 1.420 1.478 0.058
MgS magnesium sulfide rMgS 2.143 2.200 0.058
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.471 0.057
BrCN Cyanogen bromide rCBr 1.789 1.846 0.057
CH3SeH Methane selenol rCSe 1.959 2.016 0.057
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.464 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
C6H5NO2 Nitrobenzene rNO 1.223 1.280 0.057
N2O Nitrous oxide rNO 1.184 1.241 0.057
C3H6O Oxetane rCO 1.446 1.503 0.057
CH3I methyl iodide rCI 2.136 2.192 0.057
H2O3 Hydrogen trioxide rOO 1.428 1.484 0.056
CH2CHF Ethene, fluoro- rCF 1.347 1.403 0.056
CF3 Trifluoromethyl radical rCF 1.318 1.374 0.056
FNO Nitrosyl fluoride rNF 1.512 1.568 0.056
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.391 0.056
HN3 hydrogen azide rNH 0.975 1.031 0.056
H2CS Thioformaldehyde rCS 1.611 1.667 0.056
CH3CHNOH Acetaldoxime rNO 1.408 1.464 0.056
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.459 0.056
C3H3NO Isoxazole rNO 1.399 1.454 0.055
HNO3 Nitric acid rNO 1.211 1.266 0.055
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.477 0.055
FNO3 Fluorine nitrate rFO 1.409 1.464 0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.474 0.054
SiO Silicon monoxide rSiO 1.510 1.564 0.054
C4H5NO 3-Methylisoxazole rNO 1.403 1.457 0.054
BS boron sulfide rBS 1.609 1.663 0.054
NO2 Nitrogen dioxide rNO 1.193 1.247 0.053
ArH+ Argon hydride cation rHAr 1.292 1.345 0.053
CH3ONO Methyl nitrite rNO 1.182 1.235 0.053
PH phosphorus monohydride rHP 1.418 1.471 0.053
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.376 0.053
CFCl3 Trichloromonofluoromethane rCF 1.345 1.398 0.053
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.397 0.053
HBr hydrogen bromide rHBr 1.414 1.467 0.053
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.223 0.053
PH phosphorus monohydride rHP 1.418 1.470 0.052
C4H10O Methyl propyl ether rCO 1.408 1.460 0.052
C6F6 hexafluorobenzene rCF 1.325 1.377 0.052
FCN Cyanogen fluoride rCF 1.262 1.314 0.052
N2O3 Dinitrogen trioxide rNO 1.202 1.254 0.052
BHF2 Difluoroborane rBF 1.311 1.363 0.052
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.558 0.051
HNO2 Nitrous acid rNO 1.442 1.493 0.051
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.266 0.051
PH phosphorus monohydride rHP 1.420 1.471 0.051
C4H10O Propane, 2-methoxy- rCO 1.422 1.473 0.051
H2S Hydrogen sulfide rSH 1.328 1.379 0.051
C6H5F Fluorobenzene rCF 1.354 1.405 0.051
CH3SH Methanethiol rSH 1.329 1.380 0.051
CH3ONO Methyl nitrite rNO 1.398 1.449 0.051
O3 Ozone rOO 1.278 1.329 0.051
PH phosphorus monohydride rHP 1.420 1.470 0.050
O2+ diatomic oxygen cation rOO 1.116 1.167 0.050
O2+ diatomic oxygen cation rOO 1.116 1.167 0.050
CH3NO2 Methane, nitro- rNO 1.224 1.274 0.050
C2HF3 Trifluoroethylene rCF 1.316 1.366 0.050
MgCl2 Magnesium dichloride rMgCl 2.180 2.230 0.050
376 molecules.