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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/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.362 4.934
C12H8 biphenylene rCC 1.370 2.951 1.581
C12H8 biphenylene rCC 1.372 2.500 1.128
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.405 0.975
Al2 Aluminum diatomic rAlAl 2.701 3.162 0.461
C4H6O2 2,3-Butanedione rCH 1.114 1.567 0.453
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.543 0.451
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.560 0.447
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.554 0.441
K2 Potassium dimer rKK 3.905 4.324 0.419
Be2 Beryllium diatomic rBeBe 2.460 2.092 -0.368
Be2 Beryllium diatomic rBeBe 2.460 2.092 -0.368
C4H8O2 1,3-Dioxane rCH 1.095 1.456 0.361
ClFO3 Perchloryl fluoride rFCl 1.598 1.937 0.339
HClO4 perchloric acid rOCl 1.641 1.977 0.336
HClO4 perchloric acid rOCl 1.404 1.733 0.329
ClFO3 Perchloryl fluoride rClO 1.400 1.717 0.317
HClO4 perchloric acid rOCl 1.414 1.723 0.309
Na2 Sodium diatomic rNaNa 3.079 3.377 0.298
OClO Chlorine dioxide rClO 1.470 1.745 0.275
Li2 Lithium diatomic rLiLi 2.673 2.945 0.272
Li2 Lithium diatomic rLiLi 2.673 2.945 0.272
SO2F2 Sulfuryl fluoride rFS 1.530 1.801 0.271
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.300 0.270
SOCl2 thionyl chloride rSCl 2.076 2.331 0.255
H2SO4 Sulfuric acid rSO 1.574 1.826 0.252
Mg2 Magnesium diatomic rMgMg 3.891 4.140 0.250
KBr Potassium Bromide rKBr 2.821 3.069 0.249
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.325 0.249
C2H6O2S Dimethyl sulfone rSO 1.431 1.676 0.245
ClS2 Sulfur chloride rSCl 2.071 2.310 0.239
Cl3PO Phosphoryl chloride rPCl 1.989 2.227 0.238
PCl5 Phosphorus pentachloride rPCl 2.020 2.255 0.235
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.717 0.232
F2SO Thionyl Fluoride rFS 1.585 1.815 0.229
Cl2+ chlorine diatomic cation rClCl 1.892 2.118 0.227
S2Cl2 Disulfur dichloride rSS 1.931 2.154 0.223
SO3 Sulfur trioxide rSO 1.418 1.638 0.220
SSO Disulfur monoxide rSS 1.884 2.103 0.219
S2Cl2 Disulfur dichloride rSCl 2.057 2.275 0.218
KCl Potassium Chloride rKCl 2.667 2.884 0.218
SF4 Sulfur tetrafluoride rSF 1.545 1.762 0.217
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
BrF5 bromine pentafluoride rFBr 1.689 1.904 0.215
Cl2 Chlorine diatomic rClCl 1.988 2.202 0.214
Cl2 Chlorine diatomic rClCl 1.988 2.202 0.214
SCl2 Sulfur dichloride rSCl 2.014 2.228 0.214
SCl2 Sulfur dichloride rSCl 2.014 2.228 0.214
SF5Cl sulfur chloropentafluoride rFS 1.576 1.789 0.213
ClF3 Chlorine trifluoride rFCl 1.597 1.809 0.212
H2S2 HSSH rSS 2.056 2.268 0.212
SF6 Sulfur Hexafluoride rSF 1.561 1.772 0.212
H2SO4 Sulfuric acid rSO 1.422 1.633 0.211
CaCl calcium monochloride rClCa 2.437 2.646 0.209
PCl3 Phosphorus trichloride rPCl 2.043 2.252 0.209
SO2F2 Sulfuryl fluoride rOS 1.405 1.613 0.208
PCl phosphorus chloride rPCl 2.018 2.225 0.208
S8 Octasulfur rSS 2.059 2.259 0.200
ClF3 Chlorine trifluoride rFCl 1.697 1.895 0.199
SiCl Clorosilylidyne rSiCl 2.061 2.258 0.197
P4 Phosphorus tetramer rPP 2.210 2.405 0.195
SO2 Sulfur dioxide rSO 1.432 1.627 0.195
PCl phosphorus chloride rPCl 2.018 2.210 0.193
S2 Sulfur diatomic rSS 1.889 2.080 0.190
SSO Disulfur monoxide rSO 1.456 1.646 0.190
NCl nitrogen monochloride rNCl 1.611 1.800 0.190
ClS2 Sulfur chloride rSS 1.906 2.095 0.189
S2 Sulfur diatomic rSS 1.889 2.076 0.187
BrCl Bromine monochloride rClBr 2.136 2.323 0.187
SO2Cl2 Sulfuryl chloride rSO 1.443 1.629 0.186
SF4 Sulfur tetrafluoride rSF 1.646 1.830 0.184
PBr3 Phosphorus tribromide rPBr 2.220 2.404 0.184
SiCl2 Dichlorosilylene rSiCl 2.076 2.256 0.180
SF2 sulfur difluoride rSF 1.587 1.767 0.179
F3PO Phosphoryl fluoride rPF 1.524 1.700 0.176
PF+ phosphorus monofluoride cation rFP 1.500 1.674 0.174
F2SO Thionyl Fluoride rOS 1.413 1.586 0.173
AlCl Aluminum monochloride rAlCl 2.130 2.303 0.172
Si2 Silicon diatomic rSiSi 2.246 2.418 0.172
ClO Monochlorine monoxide rClO 1.596 1.767 0.171
ClO Monochlorine monoxide rClO 1.596 1.767 0.171
PF3 Phosphorus trifluoride rPF 1.561 1.731 0.170
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.196 0.170
S2+ sulfur dimer cation rSS 1.825 1.994 0.169
CCl carbon monochloride rCCl 1.649 1.817 0.168
PF5 Phosphorus pentafluoride rPF 1.534 1.701 0.167
Be2 Beryllium diatomic rBeBe 2.460 2.627 0.167
Br2 Bromine diatomic rBrBr 2.281 2.448 0.167
SOCl2 thionyl chloride rSO 1.443 1.610 0.167
BrF3 Bromine trifluoride rFBr 1.721 1.888 0.167
P2H4 H2PPH2 rPP 2.219 2.386 0.167
SiH3Cl chlorosilane rSiCl 2.051 2.217 0.166
PF phosphorus monofluoride rPF 1.593 1.759 0.166
SF Monosulfur monofluoride rSF 1.599 1.765 0.165
SiHCl3 Trichlorosilane rSiCl 2.020 2.185 0.165
SiH2Cl2 dichlorosilane rSiCl 2.033 2.197 0.164
SO Sulfur monoxide rSO 1.481 1.644 0.163
SO Sulfur monoxide rSO 1.481 1.644 0.163
IBr Iodine monobromide rBrI 2.469 2.630 0.161
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.180 0.161
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.942 0.161
PF phosphorus monofluoride rPF 1.593 1.753 0.160
Ne2 Neon dimer rNeNe 3.100 2.940 -0.160
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.963 0.160
NCl nitrogen monochloride rNCl 1.611 1.770 0.160
BrO Bromine monoxide rOBr 1.718 1.876 0.159
I2 Iodine diatomic rII 2.665 2.823 0.158
NaLi lithium sodium rLiNa 2.889 3.046 0.157
NO3 Nitrogen trioxide rNO 1.238 1.395 0.157
CCl2 dichloromethylene rCCl 1.711 1.867 0.156
PS phosphorus sulfide rPS 1.900 2.053 0.153
BrF5 bromine pentafluoride rFBr 1.774 1.927 0.153
HOCl hypochlorous acid rClO 1.691 1.843 0.152
PO2 Phosphorus dioxide rPO 1.467 1.618 0.152
Cl2O Dichlorine monoxide rClO 1.696 1.846 0.151
SeS Selenium monosulfide rSSe 2.037 2.186 0.150
Si2 Silicon diatomic rSiSi 2.246 2.396 0.150
GeCl Germanium monochloride rClGe 2.164 2.313 0.150
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.939 0.149
Al2 Aluminum diatomic rAlAl 2.701 2.849 0.148
PO- phosphorus monoxide anion rOP 1.540 1.688 0.148
SO Sulfur monoxide rOS 1.500 1.644 0.144
SO Sulfur monoxide rOS 1.500 1.644 0.144
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.956 0.143
NaCl Sodium Chloride rNaCl 2.361 2.504 0.143
C2H6O2S Dimethyl sulfone rCS 1.777 1.919 0.142
LiO lithium oxide rLiO 1.688 1.829 0.141
LiCl lithium chloride rLiCl 2.021 2.161 0.140
P2+ phosphorus dimer cation rPP 1.986 2.126 0.140
SO+ sulfur monoxide cation rOS 1.424 1.563 0.139
CaH Calcium monohydride rHCa 2.003 2.141 0.139
CaH Calcium monohydride rHCa 2.003 2.141 0.139
BrF3 Bromine trifluoride rFBr 1.810 1.949 0.139
PF5 Phosphorus pentafluoride rPF 1.577 1.715 0.138
SiF2 Silicon difluoride rFSi 1.590 1.728 0.138
NaBr Sodium Bromide rNaBr 2.502 2.640 0.138
LiF lithium fluoride rLiF 1.564 1.701 0.137
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.944 0.137
MgCl magnesium monochloride rMgCl 2.199 2.334 0.135
CO Carbon monoxide rCO 1.128 1.263 0.135
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.914 0.134
Se2 Selenium diatomic rSeSe 2.166 2.299 0.133
Cl3PO Phosphoryl chloride rPO 1.455 1.587 0.132
PCl5 Phosphorus pentachloride rPCl 2.214 2.344 0.130
As4 Arsenic tetramer rAsAs 2.435 2.565 0.130
SiH3F monofluorosilane rSiF 1.595 1.724 0.130
Se2 Selenium diatomic rSeSe 2.166 2.295 0.129
C2H4S Thiirane rCS 1.815 1.942 0.127
F3PO Phosphoryl fluoride rPO 1.436 1.563 0.127
C2 Carbon diatomic rCC 1.243 1.369 0.127
BrF Bromine monofluoride rFBr 1.759 1.885 0.127
B2 Boron diatomic rBB 1.590 1.716 0.126
B2 Boron diatomic rBB 1.590 1.716 0.126
SiS silicon monosulfide rSiS 1.929 2.055 0.125
CH3CH2Cl Ethyl chloride rCCl 1.789 1.913 0.125
BCl boron monochloride rBCl 1.719 1.844 0.124
NS Mononitrogen monosulfide rNS 1.497 1.621 0.124
Ne2+ Neon dimer cation rNeNe 1.765 1.889 0.124
GeCl2 Germanium dichloride rClGe 2.186 2.309 0.123
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.921 0.122
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.888 0.122
PO Phosphorus monoxide rPO 1.476 1.597 0.121
PO Phosphorus monoxide rPO 1.476 1.597 0.121
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.914 0.120
AlCl3 Aluminum trichloride rAlCl 2.060 2.179 0.119
BBr Boron monobromide rBBr 1.888 2.007 0.119
HOBr Hypobromous acid rBrO 1.834 1.952 0.118
HOBr Hypobromous acid rBrO 1.834 1.952 0.118
NaK Sodium Potassium rNaK 3.589 3.707 0.118
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.910 0.117
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.906 0.116
C6H5Cl chlorobenzene rCCl 1.725 1.840 0.115
AlS Aluminum sulfide rAlS 2.029 2.144 0.115
ClNO2 Nitryl chloride rNCl 1.840 1.955 0.115
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.890 0.114
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.881 0.114
C2Cl2 dichloroacetylene rCCl 1.612 1.725 0.114
KH Potassium hydride rHK 2.243 2.356 0.114
P2 Phosphorus diatomic rPP 1.893 2.007 0.113
P2 Phosphorus diatomic rPP 1.893 2.007 0.113
CH3COCl Acetyl Chloride rCCl 1.798 1.911 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.911 0.112
SeO2 Selenium dioxide rSeO 1.607 1.719 0.112
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.908 0.110
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.838 0.110
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.913 0.109
CH2FCl fluorochloromethane rCCl 1.762 1.871 0.109
AlF Aluminum monofluoride rAlF 1.654 1.763 0.109
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.819 0.109
C12H8 biphenylene rCC 1.432 1.540 0.108
CH2CHCl Ethene, chloro- rCCl 1.726 1.834 0.108
LiBr Lithium Bromide rLiBr 2.170 2.278 0.108
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.926 0.107
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.825 0.107
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.922 0.106
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.840 0.105
SeO Selenium monoxide rSeO 1.639 1.745 0.105
CH3Cl Methyl chloride rCCl 1.785 1.891 0.105
C3H7SH 1-Propanethiol rCS 1.820 1.925 0.105
SeO Selenium monoxide rSeO 1.639 1.745 0.105
SiF4 Silicon tetrafluoride rSiF 1.554 1.659 0.105
CH3CH2SH ethanethiol rCS 1.820 1.924 0.104
CCl2O Phosgene rCCl 1.737 1.839 0.103
CHF2Cl difluorochloromethane rCCl 1.747 1.850 0.103
AsF Arsenic monofluoride rFAs 1.736 1.838 0.102
B2 Boron diatomic rBB 1.590 1.692 0.102
B2 Boron diatomic rBB 1.590 1.692 0.102
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.913 0.102
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.867 0.102
C5H6S Thiophene, 3-methyl- rCS 1.714 1.816 0.102
HPO HPO rPO 1.512 1.613 0.101
LiCl- lithium chloride anion rLiCl 2.180 2.280 0.100
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.910 0.100
CF2Cl2 difluorodichloromethane rCCl 1.744 1.844 0.100
C4H4S Thiophene rCS 1.714 1.813 0.099
CH3SCH3 Dimethyl sulfide rCS 1.802 1.900 0.098
CHClCCl2 Trichloroethylene rCCl 1.720 1.818 0.098
C2H5Br Ethyl bromide rCBr 1.950 2.048 0.098
AsF Arsenic monofluoride rFAs 1.736 1.834 0.098
CHCl3 Chloroform rCCl 1.762 1.859 0.097
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.901 0.097
CCl4 Carbon tetrachloride rCCl 1.767 1.863 0.096
MgCl2 Magnesium dichloride rMgCl 2.180 2.276 0.096
C3H6S Thietane rCS 1.847 1.941 0.094
CHClCCl2 Trichloroethylene rCCl 1.714 1.808 0.094
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.811 0.094
CH2Cl2 Methylene chloride rCCl 1.772 1.866 0.094
MgF Magnesium monofluoride rMgF 1.750 1.843 0.093
CH3COF Acetyl fluoride rCF 1.348 1.441 0.093
HCF Fluoromethylene rCF 1.305 1.396 0.091
CH3SH Methanethiol rCS 1.818 1.909 0.091
CF Fluoromethylidyne rCF 1.276 1.367 0.091
NF3 Nitrogen trifluoride rNF 1.365 1.455 0.090
C4H8S Thiophene, tetrahydro- rCS 1.835 1.925 0.090
CH3OCl methyl hypochlorite rCO 1.389 1.479 0.090
ClCN chlorocyanogen rCCl 1.629 1.719 0.090
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.853 0.090
CH3Br methyl bromide rCBr 1.934 2.024 0.090
BeCl2 Beryllium chloride rBeCl 1.750 1.839 0.089
CS carbon monosulfide rCS 1.535 1.624 0.089
GaCl Gallium monochloride rClGa 2.202 2.291 0.089
AlN Aluminum nitride rNAl 1.786 1.875 0.088
N2F2 (Z)-Difluorodiazene rNF 1.384 1.472 0.088
CHClCCl2 Trichloroethylene rCCl 1.712 1.800 0.088
CuCl Copper monochloride rCuCl 2.051 2.139 0.087
CF2 Difluoromethylene rCF 1.297 1.384 0.087
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.936 0.087
C2Cl4 Tetrachloroethylene rCCl 1.718 1.805 0.087
NS+ nitrogen sulfide cation rNS 1.440 1.526 0.086
CF2 Difluoromethylene rCF 1.297 1.383 0.086
C4H6 1-Methylcyclopropene rCC 1.476 1.562 0.086
NF nitrogen fluoride rNF 1.317 1.403 0.086
AlO Aluminum monoxide rAlO 1.618 1.703 0.085
NO- nitric oxide anion rNO 1.258 1.342 0.084
C2H4O Ethylene oxide rCO 1.425 1.507 0.082
CH3CHS Thioacetaldehyde rCS 1.610 1.692 0.082
CHBr3 bromoform rCBr 1.924 2.006 0.082
MgS magnesium sulfide rMgS 2.143 2.224 0.081
SiO Silicon monoxide rSiO 1.510 1.590 0.081
Na2Cl2 Disodium dichloride rNaCl 2.584 2.664 0.080
CH2Br2 dibromomethane rCBr 1.925 2.005 0.080
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.832 0.080
C3H6O Propylene oxide rCO 1.436 1.516 0.080
CBr4 Carbon tetrabromide rCBr 1.942 2.022 0.080
C2H3Br vinyl bromide rCBr 1.884 1.964 0.080
HFCO formyl fluoride rCF 1.338 1.417 0.079
HCNO fulminic acid rNO 1.199 1.278 0.079
NO- nitric oxide anion rNO 1.258 1.337 0.079
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.302 0.079
BeCl beryllium chloride rBeCl 1.797 1.875 0.078
HCF Fluoromethylene rCF 1.305 1.383 0.078
BeF Beryllium monofluoride rBeF 1.361 1.439 0.078
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.509 0.077
C3H8O2 1,3-Propanediol rCO 1.410 1.486 0.076
CH3CH2O Ethoxy radical rCC 1.521 1.445 -0.076
HPO HPO rPH 1.433 1.509 0.076
C3F8 perfluoropropane rCF 1.330 1.405 0.075
CH3NO3 Methyl nitrate rNO 1.205 1.280 0.075
N2O Nitrous oxide rNO 1.184 1.259 0.075
BS boron sulfide rBS 1.609 1.684 0.075
SiH+ silicon monohydride cation rHSi 1.504 1.579 0.074
OCS Carbonyl sulfide rCS 1.560 1.634 0.074
CH2O2 Dioxirane rCO 1.388 1.461 0.074
GeF Germanium monofluoride rFGe 1.745 1.819 0.073
CH3PH2 Methyl phosphine rCP 1.858 1.931 0.073
C2F6 hexafluoroethane rCF 1.320 1.393 0.073
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.514 0.072
H2CS Thioformaldehyde rCS 1.611 1.683 0.072
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.412 0.072
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.400 0.072
CH2F2 Methane, difluoro- rCF 1.351 1.423 0.072
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.436 0.072
C3H8O2 Propylene glycol rCO 1.420 1.492 0.072
C2H4F2 1,2-difluoroethane rCF 1.390 1.462 0.072
F3NO Nitrogen trifluoride oxide rNF 1.431 1.503 0.072
CF3I trifluoroiodomethane rCF 1.329 1.400 0.071
NF nitrogen fluoride rNF 1.317 1.388 0.071
C12H8 biphenylene rCC 1.524 1.453 -0.071
CF2O Carbonic difluoride rCF 1.312 1.382 0.070
Si2H6 disilane rSiSi 2.320 2.390 0.070
CH3F Methyl fluoride rCF 1.383 1.453 0.070
NaF sodium fluoride rNaF 1.926 1.996 0.070
HNO3 Nitric acid rNO 1.211 1.281 0.070
C2H5F fluoroethane rCF 1.398 1.468 0.070
O2 Oxygen diatomic rOO 1.208 1.277 0.070
CF4 Carbon tetrafluoride rCF 1.315 1.385 0.070
B2Cl4 Diboron tetrachloride rBCl 1.750 1.820 0.070
C6H5NO2 Nitrobenzene rNO 1.223 1.293 0.070
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.239 0.069
BF Boron monofluoride rBF 1.267 1.336 0.069
CF3Br Bromotrifluoromethane rCF 1.327 1.396 0.069
CH3CH2SH ethanethiol rSH 1.322 1.391 0.069
FNO3 Fluorine nitrate rNO 1.507 1.576 0.069
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.394 0.069
PH phosphorus monohydride rHP 1.418 1.486 0.068
CH3CHNOH Acetaldoxime rNO 1.408 1.476 0.068
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.421 0.068
O2 Oxygen diatomic rOO 1.208 1.276 0.068
ZnS Zinc sulfide rSZn 2.046 2.114 0.068
CH3ONO Methyl nitrite rNO 1.182 1.250 0.068
C3H8O2 Methane, dimethoxy- rCO 1.382 1.450 0.068
C4N2 2-Butynedinitrile rCC 1.190 1.258 0.068
CSe Carbon monoselenide rCSe 1.676 1.744 0.068
BCl3 Borane, trichloro- rBCl 1.742 1.810 0.068
CHF3 Methane, trifluoro- rCF 1.332 1.399 0.067
AlF3 Aluminum trifluoride rAlF 1.630 1.697 0.067
AlF3 Aluminum trifluoride rAlF 1.630 1.697 0.067
SiH Silylidyne rSiH 1.520 1.588 0.067
PH phosphorus monohydride rHP 1.418 1.485 0.067
CF3COOH trifluoroacetic acid rCF 1.325 1.392 0.067
NO2 Nitrogen dioxide rNO 1.193 1.261 0.067
BBr3 Boron tribromide rBBr 1.893 1.960 0.067
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.282 0.067
As2 Arsenic diatomic rAsAs 2.103 2.169 0.067
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.011 0.067
C2H4F2 1,2-difluoroethane rCF 1.390 1.457 0.067
C2 Carbon diatomic rCC 1.243 1.309 0.067
HO2 Hydroperoxy radical rOO 1.331 1.397 0.067
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.469 0.066
O2+ diatomic oxygen cation rOO 1.116 1.183 0.066
O2+ diatomic oxygen cation rOO 1.116 1.183 0.066
PH phosphorus monohydride rHP 1.420 1.486 0.066
C3H3NO Isoxazole rNO 1.399 1.465 0.066
C3 carbon trimer rCC 1.277 1.343 0.066
C3 carbon trimer rCC 1.277 1.343 0.066
C3 carbon trimer rCC 1.277 1.343 0.066
CH3I methyl iodide rCI 2.136 2.202 0.066
HCS+ Thioformyl cation rCS 1.478 1.544 0.066
FNO3 Fluorine nitrate rNO 1.184 1.250 0.066
C4H5NO 3-Methylisoxazole rNO 1.403 1.468 0.065
CS2 Carbon disulfide rCS 1.554 1.619 0.065
PH phosphorus monohydride rHP 1.420 1.485 0.065
N2O3 Dinitrogen trioxide rNO 1.202 1.267 0.065
FO Oxygen monofluoride rFO 1.354 1.419 0.065
CH2CHF Ethene, fluoro- rCF 1.347 1.412 0.065
F3NO Nitrogen trifluoride oxide rNO 1.158 1.223 0.065
AlH aluminum monohydride rAlH 1.648 1.713 0.065
FNO Nitrosyl fluoride rNO 1.136 1.201 0.065
N2O4 Dinitrogen tetroxide rNO 1.190 1.254 0.064
PH phosphorus monohydride rPH 1.422 1.486 0.064
HBS hydrogen boron sulfide rBS 1.599 1.663 0.064
CH3SeH Methane selenol rCSe 1.959 2.023 0.064
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.484 0.064
CFCl3 Trichloromonofluoromethane rCF 1.345 1.409 0.064
CH3NO2 Methane, nitro- rNO 1.224 1.287 0.063
CF3 Trifluoromethyl radical rCF 1.318 1.381 0.063
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.570 0.063
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.398 0.063
PH phosphorus monohydride rPH 1.422 1.485 0.063
HN3 hydrogen azide rNH 0.975 1.038 0.063
LiOH lithium hydroxide rLiO 1.582 1.644 0.063
FCN Cyanogen fluoride rCF 1.262 1.325 0.063
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.485 0.063
BrCN Cyanogen bromide rCBr 1.789 1.851 0.062
ClNO Nitrosyl chloride rNO 1.139 1.201 0.062
C3H6O Oxetane rCO 1.446 1.508 0.062
CP Carbon monophosphide rCP 1.562 1.624 0.062
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.483 0.062
C4 Carbon tetramer rCC 1.304 1.366 0.062
CH2O2 Dioxirane rOO 1.516 1.577 0.062
CH3SH Methanethiol rSH 1.329 1.391 0.062
CH3NO3 Methyl nitrate rNO 1.402 1.464 0.062
C4H10O Propane, 2-methoxy- rCO 1.422 1.484 0.062
H2S Hydrogen sulfide rSH 1.328 1.389 0.061
NF2 Difluoroamino radical rNF 1.370 1.431 0.061
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.384 0.061
C4H10O Methyl propyl ether rCO 1.408 1.469 0.061
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.405 0.061
HNO2 Nitrous acid rNO 1.169 1.230 0.061
HNO3 Nitric acid rNO 1.199 1.260 0.061
N2O3 Dinitrogen trioxide rNO 1.142 1.203 0.061
C3O2 Carbon suboxide rCO 1.146 1.207 0.061
ClNO Nitrosyl chloride rNCl 1.975 2.036 0.061
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.482 1.543 0.061
H2O3 Hydrogen trioxide rOO 1.428 1.488 0.060
C3O2 Carbon suboxide rCC 1.251 1.311 0.060
C6H5F Fluorobenzene rCF 1.354 1.414 0.060
C6F6 hexafluorobenzene rCF 1.325 1.385 0.060
F2O Difluorine monoxide rFO 1.405 1.465 0.060
BHCl2 Borane, dichloro- rBCl 1.750 1.809 0.059
C4H8O2 Ethyl acetate rCO 1.345 1.404 0.059
C4H2O3 Maleic Anhydride rCO 1.386 1.445 0.059
BC boron monocarbide rBC 1.491 1.550 0.059
PH+ phosphorus monohydride cation rHP 1.435 1.494 0.059
CH3ONO Methyl nitrite rCO 1.437 1.496 0.059
DS Mercapto-d rSD 1.341 1.399 0.059
MgH magnesium monohydride rMgH 1.730 1.788 0.058
SH Mercapto radical rSH 1.341 1.399 0.058
NO Nitric oxide rNO 1.154 1.212 0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
CH3NO3 Methyl nitrate rNO 1.208 1.266 0.058
C2HF3 Trifluoroethylene rCF 1.316 1.374 0.058
SiH2 silicon dihydride rSiH 1.514 1.572 0.058
C4H10O Ethoxy ethane rCO 1.411 1.469 0.058
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.400 0.058
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.556 0.058
HNO Nitrosyl hydride rNO 1.209 1.267 0.058
O3 Ozone rOO 1.278 1.335 0.057
HCl+ hydrogen chloride cation rHCl 1.315 1.372 0.057
C4H8O Furan, tetrahydro- rCO 1.428 1.485 0.057
HNO3 Nitric acid rNO 1.406 1.463 0.057
HCCF Fluoroacetylene rCF 1.279 1.336 0.057
C4N2 2-Butynedinitrile rCN 1.140 1.197 0.057
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.469 0.057
CF2Cl2 difluorodichloromethane rCF 1.345 1.401 0.056
CH3NO3 Methyl nitrate rCO 1.437 1.493 0.056
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.360 0.055
C2H6O2 1,2-Ethanediol rCO 1.420 1.475 0.055
CH2NN diazomethane rNN 1.139 1.194 0.055
AlN Aluminum nitride rNAl 1.786 1.731 -0.055
CHF2Cl difluorochloromethane rCF 1.350 1.405 0.055
CH3CH(NH2)COOH Alanine rCO 1.192 1.247 0.055
C3H7SH 1-Propanethiol rSH 1.336 1.391 0.055
C2F2 difluoroacetylene rCC 1.187 1.241 0.055
NO+ nitric oxide cation rNO 1.066 1.121 0.055
C2F4 Tetrafluoroethylene rCF 1.319 1.374 0.055
ClNO2 Nitryl chloride rNO 1.202 1.257 0.055
GeH germylidene rHGe 1.588 1.643 0.055
MgO magnesium oxide rMgO 1.749 1.803 0.054
Li2O dilithium oxide rLiO 1.606 1.660 0.054
CH2FCl fluorochloromethane rCF 1.370 1.424 0.054
CF3Br Bromotrifluoromethane rCBr 1.923 1.977 0.054
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.474 0.054
ArH+ Argon hydride cation rHAr 1.292 1.346 0.054
C2HF3 Trifluoroethylene rCF 1.342 1.396 0.054
HNCO Isocyanic acid rCO 1.164 1.217 0.054
CH2PH H2CPH rPH 1.420 1.473 0.053
CH2PH H2CPH rPH 1.420 1.473 0.053
C3H6O 2-Propen-1-ol rCO 1.428 1.481 0.053
BH3NH3 borane ammonia rBN 1.645 1.699 0.053
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
H2S2 HSSH rSH 1.342 1.395 0.053
DCl Hydrochloric acid-d rDCl 1.275 1.328 0.053
CH2PH H2CPH rCP 1.673 1.726 0.053
CH2PH H2CPH rCP 1.673 1.726 0.053
N3 azide radical rNN 1.181 1.234 0.053
C3H4 cyclopropene rCC 1.509 1.562 0.053
FNO3 Fluorine nitrate rFO 1.409 1.462 0.053
C5H8 Spiropentane rCC 1.520 1.573 0.053
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.268 0.053
CH2 Methylene rCH 1.085 1.137 0.052
CH2 Methylene rCH 1.085 1.137 0.052
CH2 Methylene rCH 1.085 1.137 0.052
CH2 Methylene rCH 1.085 1.137 0.052
CH3ONO Methyl nitrite rNO 1.398 1.450 0.052
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.468 0.052
HN3 hydrogen azide rNN 1.133 1.185 0.052
C6H5OH phenol rCO 1.364 1.415 0.051
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.458 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
BeS beryllium sulfide rBeS 1.742 1.793 0.051
C4H8O2 Ethyl acetate rCO 1.203 1.254 0.051
C3H4O Cyclopropanone rCO 1.191 1.242 0.051
C3H3NO Oxazole rCO 1.357 1.408 0.051
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.465 0.051
AlH+ aluminum monohydride cation rHAl 1.602 1.652 0.050
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.398 0.050
CH3OCHO methyl formate rCO 1.437 1.487 0.050
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.460 0.050
C2H5N Aziridine rCN 1.475 1.525 0.050
C4H2 Diacetylene rCC 1.205 1.255 0.050
487 molecules.