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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 LSDA/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.271 4.843
C12H8 biphenylene rCC 1.370 2.912 1.542
H2ONH3 Water Ammonia Dimer rNH 2.983 1.643 -1.340
Mg2 Magnesium diatomic rMgMg 3.891 2.643 -1.247
Mg2 Magnesium diatomic rMgMg 3.891 2.643 -1.247
C12H8 biphenylene rCC 1.372 2.469 1.097
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.477 1.047
NaK Sodium Potassium rNaK 3.589 2.799 -0.790
Na2 Sodium diatomic rNaNa 3.079 2.374 -0.705
K2 Potassium dimer rKK 3.905 3.405 -0.500
C4H6O2 2,3-Butanedione rCH 1.114 1.584 0.470
C4H6O2 2,3-Butanedione rCH 1.114 1.583 0.469
C4H6O2 2,3-Butanedione rCH 1.114 1.583 0.469
NaLi lithium sodium rLiNa 2.889 2.425 -0.464
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.534 0.442
HClO4 perchloric acid rOCl 1.641 2.074 0.433
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.538 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
ONNO NO dimer rNN 2.236 1.832 -0.404
GaO Gallium monoxide rOGa 1.743 1.376 -0.367
C4H8O2 1,3-Dioxane rCH 1.095 1.458 0.363
ClFO3 Perchloryl fluoride rClO 1.400 1.762 0.362
HClO4 perchloric acid rOCl 1.404 1.766 0.362
ClFO3 Perchloryl fluoride rFCl 1.598 1.960 0.362
GaF Gallium monofluoride rFGa 1.774 1.417 -0.357
HClO4 perchloric acid rOCl 1.414 1.759 0.345
Be2 Beryllium diatomic rBeBe 2.460 2.129 -0.331
Al2 Aluminum diatomic rAlAl 2.701 2.382 -0.319
GaH Gallium monohydride rHGa 1.663 1.349 -0.314
OClO Chlorine dioxide rClO 1.470 1.779 0.309
Na2Cl2 Disodium dichloride rNaCl 2.584 2.302 -0.282
ClF3 Chlorine trifluoride rFCl 1.597 1.877 0.280
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.309 0.278
H2SO4 Sulfuric acid rSO 1.574 1.847 0.273
B2 Boron diatomic rBB 1.590 1.319 -0.271
BrF5 bromine pentafluoride rFBr 1.689 1.931 0.242
LiO lithium oxide rLiO 1.688 1.447 -0.241
SO2F2 Sulfuryl fluoride rFS 1.530 1.764 0.234
CuF Copper monofluoride rCuF 1.745 1.513 -0.232
NaH sodium hydride rNaH 1.887 1.661 -0.225
NaH sodium hydride rNaH 1.887 1.661 -0.225
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.295 0.219
NaBr Sodium Bromide rNaBr 2.502 2.284 -0.218
C2H6O2S Dimethyl sulfone rCS 1.777 1.994 0.217
SO3 Sulfur trioxide rSO 1.418 1.626 0.208
CaF Calcuium monofluoride rFCa 1.967 2.173 0.206
BrF3 Bromine trifluoride rFBr 1.721 1.920 0.199
SF4 Sulfur tetrafluoride rSF 1.545 1.743 0.198
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.580 0.198
SO2F2 Sulfuryl fluoride rOS 1.405 1.599 0.194
CuH Copper monohydride rHCu 1.463 1.272 -0.190
CuH Copper monohydride rHCu 1.463 1.272 -0.190
Cl2+ chlorine diatomic cation rClCl 1.892 2.081 0.189
He2+ helium dimer cation rHeHe 1.081 1.270 0.189
SO2 Sulfur dioxide rSO 1.432 1.618 0.186
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.938 0.186
H2SO4 Sulfuric acid rSO 1.422 1.603 0.181
AlN Aluminum nitride rNAl 1.786 1.606 -0.180
LiCl- lithium chloride anion rLiCl 2.180 2.002 -0.178
NaF sodium fluoride rNaF 1.926 1.750 -0.176
NaCl Sodium Chloride rNaCl 2.361 2.185 -0.176
F2SO Thionyl Fluoride rOS 1.413 1.587 0.175
CHF2Cl difluorochloromethane rCCl 1.747 1.921 0.174
C2H6O2S Dimethyl sulfone rSO 1.431 1.605 0.174
SOCl2 thionyl chloride rSCl 2.076 2.250 0.174
GaCl3 Gallium trichloride rClGa 2.180 2.008 -0.173
Ne2 Neon dimer rNeNe 3.100 2.927 -0.173
SF6 Sulfur Hexafluoride rSF 1.561 1.731 0.170
NCl nitrogen monochloride rNCl 1.611 1.780 0.170
F2SO Thionyl Fluoride rFS 1.585 1.755 0.170
Cl3PO Phosphoryl chloride rPCl 1.989 2.156 0.167
MgS magnesium sulfide rMgS 2.143 1.977 -0.165
SSO Disulfur monoxide rSO 1.456 1.620 0.164
ClF3 Chlorine trifluoride rFCl 1.697 1.856 0.160
Be2 Beryllium diatomic rBeBe 2.460 2.302 -0.158
NCl nitrogen monochloride rNCl 1.611 1.766 0.155
SO2Cl2 Sulfuryl chloride rSO 1.443 1.597 0.154
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.950 0.151
CCl carbon monochloride rCCl 1.649 1.800 0.151
ClO Monochlorine monoxide rClO 1.596 1.746 0.150
CF2Cl2 difluorodichloromethane rCCl 1.744 1.893 0.149
N2F2 (Z)-Difluorodiazene rNN 1.214 1.362 0.148
KH Potassium hydride rHK 2.243 2.094 -0.148
SF5Cl sulfur chloropentafluoride rFS 1.576 1.723 0.147
ClS2 Sulfur chloride rSCl 2.071 2.217 0.146
F3PO Phosphoryl fluoride rPF 1.524 1.667 0.143
ClNO2 Nitryl chloride rNCl 1.840 1.983 0.143
PF5 Phosphorus pentafluoride rPF 1.534 1.677 0.143
NO+ nitric oxide cation rNO 1.066 1.208 0.142
O2+ diatomic oxygen cation rOO 1.116 1.258 0.141
O2+ diatomic oxygen cation rOO 1.116 1.258 0.141
BrF5 bromine pentafluoride rFBr 1.774 1.915 0.141
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.548 0.141
C2F6 hexafluoroethane rCC 1.560 1.700 0.140
CH3NO3 Methyl nitrate rNO 1.402 1.542 0.140
GeH3CH3 methyl germane rHGe 1.529 1.389 -0.140
OH- hydroxide anion rOH 0.964 1.104 0.140
CO Carbon monoxide rCO 1.128 1.267 0.139
SO+ sulfur monoxide cation rOS 1.424 1.558 0.134
FNO Nitrosyl fluoride rNO 1.136 1.270 0.134
PCl5 Phosphorus pentachloride rPCl 2.020 2.154 0.134
PO2 Phosphorus dioxide rPO 1.467 1.599 0.132
LiOH lithium hydroxide rLiO 1.582 1.451 -0.131
CCl2 dichloromethylene rCCl 1.711 1.842 0.131
LiBr Lithium Bromide rLiBr 2.170 2.041 -0.129
GaF3 Gallium trifluoride rFGa 1.725 1.596 -0.129
SOCl2 thionyl chloride rSO 1.443 1.571 0.128
F3NO Nitrogen trifluoride oxide rNO 1.158 1.285 0.127
SO Sulfur monoxide rSO 1.481 1.608 0.127
SO Sulfur monoxide rSO 1.481 1.608 0.127
CaCl calcium monochloride rClCa 2.437 2.563 0.126
Ne2+ Neon dimer cation rNeNe 1.765 1.639 -0.126
C3F8 perfluoropropane rCC 1.546 1.671 0.125
SeO2 Selenium dioxide rSeO 1.607 1.732 0.125
GeH3CH3 methyl germane rCGe 1.945 1.822 -0.123
As2 Arsenic diatomic rAsAs 2.103 1.980 -0.123
SO Sulfur monoxide rSO 1.481 1.603 0.122
SO Sulfur monoxide rSO 1.481 1.603 0.122
LiF lithium fluoride rLiF 1.564 1.442 -0.122
SO Sulfur monoxide rSO 1.481 1.603 0.122
SO Sulfur monoxide rSO 1.481 1.603 0.122
HCl+ hydrogen chloride cation rHCl 1.315 1.436 0.122
FO2 Dioxygen monofluoride rFO 1.649 1.769 0.120
Al2 Aluminum diatomic rAlAl 2.701 2.582 -0.119
Cl2 Chlorine diatomic rClCl 1.988 2.105 0.117
Cl2 Chlorine diatomic rClCl 1.988 2.105 0.117
SSO Disulfur monoxide rSS 1.884 2.001 0.117
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.601 0.116
NH+ imidogen cation rHN 1.070 1.186 0.116
CH2FCl fluorochloromethane rCCl 1.762 1.878 0.116
FNO3 Fluorine nitrate rNO 1.507 1.621 0.114
S2Cl2 Disulfur dichloride rSCl 2.057 2.170 0.113
C2H2O4 Oxalic Acid rCO 1.205 1.315 0.110
C2H2O4 Oxalic Acid rCO 1.205 1.315 0.110
F3PO Phosphoryl fluoride rPO 1.436 1.546 0.110
FNO3 Fluorine nitrate rNO 1.184 1.293 0.109
NO3 Nitrogen trioxide rNO 1.238 1.347 0.109
PF3 Phosphorus trifluoride rPF 1.561 1.670 0.109
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.065 0.109
HNO3 Nitric acid rNO 1.406 1.514 0.108
ClNO Nitrosyl chloride rNO 1.139 1.247 0.108
ClF Chlorine monofluoride rFCl 1.628 1.736 0.108
SO Sulfur monoxide rOS 1.500 1.608 0.108
SO Sulfur monoxide rOS 1.500 1.608 0.108
NO2 Nitrogen dioxide rNO 1.193 1.301 0.108
BrF3 Bromine trifluoride rFBr 1.810 1.917 0.107
HN3 hydrogen azide rNH 0.975 1.082 0.107
Cl2O Dichlorine monoxide rClO 1.696 1.802 0.106
CH3ONO Methyl nitrite rNO 1.398 1.504 0.106
HOCl hypochlorous acid rClO 1.691 1.797 0.106
N2O3 Dinitrogen trioxide rNO 1.142 1.248 0.106
N2O4 Dinitrogen tetroxide rNN 1.782 1.887 0.105
MgO magnesium oxide rMgO 1.749 1.645 -0.104
MgH+ magnesium monohydride cation rHMg 1.652 1.548 -0.104
SO Sulfur monoxide rOS 1.500 1.603 0.103
SO Sulfur monoxide rOS 1.500 1.603 0.103
SO Sulfur monoxide rOS 1.500 1.603 0.103
SO Sulfur monoxide rOS 1.500 1.603 0.103
SF2 sulfur difluoride rSF 1.587 1.690 0.102
PO- phosphorus monoxide anion rOP 1.540 1.642 0.102
FO2 Dioxygen monofluoride rOO 1.200 1.301 0.101
N2O Nitrous oxide rNN 1.128 1.229 0.101
B2 Boron diatomic rBB 1.590 1.489 -0.101
B2 Boron diatomic rBB 1.590 1.489 -0.101
SCl sulfur monochloride rSCl 1.975 2.076 0.100
SCl sulfur monochloride rSCl 1.975 2.076 0.100
HNO2 Nitrous acid rNO 1.169 1.269 0.100
N2O4 Dinitrogen tetroxide rNO 1.190 1.290 0.100
NS+ nitrogen sulfide cation rNS 1.440 1.540 0.100
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.269 0.099
MgCl2 Magnesium dichloride rMgCl 2.180 2.081 -0.099
MgOH magnesium hydroxide rOH 0.940 1.038 0.098
SF4 Sulfur tetrafluoride rSF 1.646 1.743 0.097
CO+ carbon monoxide cation rCO 1.115 1.212 0.097
CO+ carbon monoxide cation rCO 1.115 1.212 0.097
GeCl Germanium monochloride rClGe 2.164 2.067 -0.097
OH+ hydoxyl cation rHO 1.029 1.125 0.097
OH+ hydoxyl cation rHO 1.029 1.125 0.097
PF+ phosphorus monofluoride cation rFP 1.500 1.597 0.096
HO2 Hydroperoxy radical rOH 0.971 1.067 0.096
PF5 Phosphorus pentafluoride rPF 1.577 1.673 0.096
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.860 0.096
ONNO NO dimer rNO 1.161 1.257 0.096
C2H4F2 1,2-difluoroethane rCC 1.493 1.589 0.096
CF3Br Bromotrifluoromethane rCBr 1.923 2.019 0.096
MgH magnesium monohydride rMgH 1.730 1.634 -0.096
SCl2 Sulfur dichloride rSCl 2.014 2.110 0.096
SCl2 Sulfur dichloride rSCl 2.014 2.110 0.096
HNO3 Nitric acid rNO 1.211 1.307 0.096
H2O2 Hydrogen peroxide rOH 0.950 1.045 0.095
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.310 0.095
N2O3 Dinitrogen trioxide rNO 1.202 1.297 0.095
HNO3 Nitric acid rNO 1.199 1.294 0.095
CH3NO3 Methyl nitrate rNO 1.205 1.299 0.094
LiCl lithium chloride rLiCl 2.021 1.927 -0.094
N2H4 Hydrazine rNN 1.446 1.540 0.094
C2 Carbon diatomic rCC 1.243 1.336 0.094
HN3 hydrogen azide rNN 1.133 1.226 0.093
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.506 0.092
ArH+ Argon hydride cation rHAr 1.292 1.384 0.092
CH3ONO Methyl nitrite rNO 1.182 1.274 0.092
PCl3 Phosphorus trichloride rPCl 2.043 2.135 0.092
NO Nitric oxide rNO 1.154 1.246 0.092
HOF Hypofluorous acid rOH 0.960 1.051 0.091
N2 Nitrogen diatomic rNN 1.098 1.189 0.091
NS Mononitrogen monosulfide rNS 1.497 1.588 0.091
C6H5NO2 Nitrobenzene rNO 1.223 1.313 0.090
SeO Selenium monoxide rSeO 1.639 1.729 0.090
CH3NO2 Methane, nitro- rCN 1.489 1.579 0.090
Si2H6 disilane rSiSi 2.320 2.230 -0.090
S2+ sulfur dimer cation rSS 1.825 1.915 0.090
NaOH sodium hydroxide rNaO 1.950 1.861 -0.089
C2Cl2 dichloroacetylene rCCl 1.612 1.701 0.089
MgF2 Magnesium fluoride rFMg 1.770 1.681 -0.089
N3 azide radical rNN 1.181 1.270 0.089
CH3CF3 Ethane, 1,1,1-trifluoro- rCC 1.494 1.581 0.087
C12H8 biphenylene rCC 1.524 1.437 -0.087
CH3NO3 Methyl nitrate rNO 1.208 1.295 0.087
CCl2O Phosgene rCCl 1.737 1.823 0.087
NH Imidogen rHN 1.034 1.121 0.087
C12H8 biphenylene rCC 1.432 1.518 0.086
O2 Oxygen diatomic rOO 1.208 1.294 0.086
HOCO+ Hydrocarboxyl cation rCO 1.209 1.294 0.086
CH2NN diazomethane rNN 1.139 1.225 0.086
H2O3 Hydrogen trioxide rOH 0.963 1.048 0.085
SeO Selenium monoxide rSeO 1.639 1.725 0.085
CH3NO2 Methane, nitro- rNO 1.224 1.309 0.085
NH Imidogen rHN 1.034 1.119 0.085
NH Imidogen rNH 1.036 1.121 0.085
KBr Potassium Bromide rKBr 2.821 2.736 -0.084
OH Hydroxyl radical rOH 0.970 1.054 0.084
DO Hydroxyl-d rDO 0.970 1.054 0.084
HOBr Hypobromous acid rOH 0.961 1.045 0.084
PO Phosphorus monoxide rPO 1.476 1.559 0.083
PO Phosphorus monoxide rPO 1.476 1.559 0.083
CH3OCHO methyl formate rCO 1.334 1.417 0.083
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.848 0.083
ClNO2 Nitryl chloride rNO 1.202 1.285 0.083
Cl3PO Phosphoryl chloride rPO 1.455 1.538 0.083
NH Imidogen rNH 1.036 1.119 0.083
ClCN chlorocyanogen rCCl 1.629 1.711 0.082
N2O Nitrous oxide rNO 1.184 1.266 0.082
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.305 0.082
HNO3 Nitric acid rOH 0.964 1.046 0.082
AlS Aluminum sulfide rAlS 2.029 1.948 -0.081
O2 Oxygen diatomic rOO 1.208 1.289 0.081
HF Hydrogen fluoride rHF 0.917 0.998 0.081
CF3COOH trifluoroacetic acid rCC 1.546 1.627 0.081
HNO2 Nitrous acid rOH 0.959 1.040 0.081
DF Hydrofluoric acid-d rDF 0.917 0.998 0.080
C2H6O2 1,2-Ethanediol rOH 0.950 1.030 0.080
HOBr Hypobromous acid rOH 0.961 1.041 0.080
CH3CHNOH Acetaldoxime rOH 0.956 1.036 0.080
HOCl hypochlorous acid rOH 0.964 1.044 0.080
C4N2 2-Butynedinitrile rCN 1.140 1.220 0.080
BCl boron monochloride rBCl 1.719 1.799 0.079
CH3CH(NH2)COOH Alanine rCC 1.544 1.623 0.079
C3O2 Carbon suboxide rCO 1.146 1.225 0.079
CaH Calcium monohydride rHCa 2.003 2.081 0.079
CaH Calcium monohydride rHCa 2.003 2.081 0.079
CH3OCl methyl hypochlorite rCO 1.389 1.468 0.079
PCl phosphorus chloride rPCl 2.018 2.096 0.078
CF4 Carbon tetrafluoride rCF 1.315 1.393 0.078
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.292 0.077
AsN Arsenic mononitride rNAs 1.618 1.542 -0.077
NF3 Nitrogen trifluoride rNF 1.365 1.442 0.077
C4H8O2 Ethyl acetate rCO 1.345 1.422 0.077
CF3COOH trifluoroacetic acid rHO 0.960 1.036 0.076
H2NCH2COOH Glycine rNH 1.014 1.090 0.076
N2H2 trans-diazine rNN 1.252 1.327 0.076
HNO Nitrosyl hydride rNO 1.209 1.284 0.075
CH3COCl Acetyl Chloride rCCl 1.798 1.873 0.075
O3 Ozone rOO 1.278 1.353 0.075
CH2 Methylene rCH 1.085 1.160 0.075
CH2 Methylene rCH 1.085 1.160 0.075
CH2 Methylene rCH 1.085 1.160 0.075
CH2 Methylene rCH 1.085 1.160 0.075
BrCl Bromine monochloride rClBr 2.136 2.211 0.075
KF Potassium Fluoride rKF 2.171 2.246 0.075
CH3OH Methyl alcohol rOH 0.956 1.031 0.075
N2O3 Dinitrogen trioxide rNO 1.217 1.292 0.075
CH3OH Methyl alcohol rOH 0.956 1.030 0.074
C6H5OH phenol rOH 0.956 1.030 0.074
H2SO4 Sulfuric acid rOH 0.970 1.044 0.074
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.379 0.074
C3H8O2 Methane, dimethoxy- rCO 1.382 1.456 0.074
CH2O2 Dioxirane rCO 1.388 1.461 0.073
NH2OH hydroxylamine rOH 0.962 1.035 0.073
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.571 0.073
NO- nitric oxide anion rNO 1.258 1.331 0.073
NO- nitric oxide anion rNO 1.258 1.331 0.073
CF2O Carbonic difluoride rCO 1.174 1.247 0.073
NH2CONH2 Urea rCN 1.378 1.450 0.072
NH2CONH2 Urea rCN 1.378 1.450 0.072
NH2 Amino radical rNH 1.024 1.096 0.072
H2O Water rOH 0.958 1.030 0.072
HOCO+ Hydrocarboxyl cation rCO 1.140 1.212 0.072
As4 Arsenic tetramer rAsAs 2.435 2.363 -0.072
N2H2 trans-diazine rNH 1.028 1.100 0.072
C3H6O 2-Propen-1-ol rOH 0.960 1.031 0.071
CH2CHOH ethenol rOH 0.960 1.031 0.071
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.781 0.071
Si2 Silicon diatomic rSiSi 2.246 2.175 -0.071
HOCO+ Hydrocarboxyl cation rHO 0.977 1.047 0.070
HCl Hydrogen chloride rHCl 1.275 1.345 0.070
GeCl2 Germanium dichloride rClGe 2.186 2.116 -0.070
DCl Hydrochloric acid-d rDCl 1.275 1.345 0.070
C2F4 Tetrafluoroethylene rCC 1.311 1.381 0.070
BrF Bromine monofluoride rFBr 1.759 1.829 0.070
SiF4 Silicon tetrafluoride rSiF 1.554 1.624 0.070
CH2Cl chloromethyl radical rCCl 1.691 1.761 0.070
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.837 0.070
S2Cl2 Disulfur dichloride rSS 1.931 2.000 0.069
PCl phosphorus chloride rPCl 2.018 2.086 0.068
CF2 Difluoromethylene rCF 1.297 1.366 0.068
C2F6 hexafluoroethane rCF 1.320 1.388 0.068
HClO4 perchloric acid rHO 0.980 1.048 0.068
C4H5NO 3-Methylisoxazole rCN 1.310 1.378 0.068
NH2CONH2 Urea rCN 1.378 1.445 0.068
CO2 Carbon dioxide rCO 1.162 1.229 0.067
HCNO fulminic acid rNO 1.199 1.266 0.067
CO Carbon monoxide rCO 1.128 1.195 0.067
AsH Arsenic monohydride rHAs 1.535 1.468 -0.067
C3H8O2 Propylene glycol rOH 1.000 1.067 0.067
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.847 0.066
CH3COF Acetyl fluoride rCO 1.181 1.247 0.066
AsH Arsenic monohydride rHAs 1.535 1.469 -0.066
HCOOH Formic acid rCO 1.343 1.409 0.066
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.832 0.066
NH2OH hydroxylamine rNH 1.016 1.081 0.065
C3H8O2 1,3-Propanediol rCO 1.410 1.475 0.065
CH Methylidyne rCH 1.120 1.185 0.065
C4H2O3 Maleic Anhydride rCO 1.386 1.451 0.065
HCNO fulminic acid rHC 1.027 1.092 0.065
HCO Formyl radical rCH 1.080 1.145 0.065
CCl4 Carbon tetrachloride rCCl 1.767 1.831 0.064
S2 Sulfur diatomic rSS 1.889 1.954 0.064
HFCO formyl fluoride rCO 1.181 1.245 0.064
HCOOH Formic acid rOH 0.972 1.036 0.064
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.383 0.064
OCS Carbonyl sulfide rCO 1.160 1.224 0.064
CHONH2 formamide rCN 1.350 1.414 0.064
CF3COOH trifluoroacetic acid rCF 1.325 1.389 0.064
C3H3NO Isoxazole rCN 1.309 1.373 0.064
HF+ hydrogen fluoride cation rHF 1.014 1.078 0.064
CuO Copper Monoxide rCuO 1.724 1.661 -0.063
C3H4N2 1H-Pyrazole rNN 1.351 1.414 0.063
Si2 Silicon diatomic rSiSi 2.246 2.183 -0.063
CH2Cl chloromethyl radical rCCl 1.691 1.754 0.063
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.555 0.063
C4H5NO Isoxazole, 5-methyl- rCN 1.310 1.373 0.063
C2N2 Cyanogen rCN 1.154 1.216 0.062
HNCO Isocyanic acid rCO 1.164 1.226 0.062
C6H5Cl chlorobenzene rCCl 1.725 1.787 0.062
C6H5NO2 Nitrobenzene rCN 1.486 1.548 0.062
CF2O Carbonic difluoride rCF 1.312 1.374 0.062
CF2 Difluoromethylene rCF 1.297 1.359 0.062
SF Monosulfur monofluoride rSF 1.599 1.661 0.062
FNO Nitrosyl fluoride rNF 1.512 1.450 -0.062
OCSe Carbonyl selenide rCSe 1.709 1.647 -0.062
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.409 0.061
C5H8O Cyclopentanone rCC 1.504 1.565 0.061
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.389 0.061
CF3 Trifluoromethyl radical rCF 1.318 1.379 0.061
HNCO Isocyanic acid rNH 0.995 1.056 0.061
C2H5N Aziridine rNH 1.016 1.077 0.061
CHF3 Methane, trifluoro- rCF 1.332 1.393 0.061
C2H3N3 1H-1,2,4-Triazole rNH 0.990 1.051 0.061
H2NCH2COOH Glycine rOH 0.974 1.035 0.061
LiH Lithium Hydride rLiH 1.595 1.534 -0.061
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.403 0.061
SiHCl3 Trichlorosilane rSiCl 2.020 2.081 0.061
CHCl3 Chloroform rCCl 1.762 1.822 0.060
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.079 0.060
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.086 0.060
HPO HPO rPO 1.512 1.572 0.060
HCNO fulminic acid rCN 1.168 1.228 0.060
S2 Sulfur diatomic rSS 1.889 1.949 0.060
CH3CH(NH2)COOH Alanine rCO 1.192 1.252 0.060
CH3CH2OH Ethanol rOH 0.971 1.031 0.060
HBr+ hydrogen bromide cation rHBr 1.448 1.508 0.060
N2H4 Hydrazine rNH 1.016 1.076 0.060
OCSe Carbonyl selenide rCO 1.159 1.218 0.059
CH2CO Ketene rCO 1.162 1.221 0.059
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.412 0.059
CH2NH Methanimine rNH 1.023 1.082 0.059
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.269 0.059
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.554 0.059
C4H4N2 1,3-Diazine rCN 1.328 1.386 0.058
HOBr Hypobromous acid rBrO 1.834 1.892 0.058
FCN Cyanogen fluoride rCN 1.159 1.217 0.058
CF3COOH trifluoroacetic acid rCO 1.192 1.250 0.058
CHClCCl2 Trichloroethylene rCCl 1.720 1.778 0.058
CH3CHNOH Acetaldoxime rCN 1.276 1.334 0.058
CHClCCl2 Trichloroethylene rCCl 1.712 1.769 0.057
CF3COOH trifluoroacetic acid rCO 1.353 1.410 0.057
C4H2O3 Maleic Anhydride rCO 1.192 1.249 0.057
BeS beryllium sulfide rBeS 1.742 1.684 -0.057
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.860 0.057
HNO2 Nitrous acid rNO 1.442 1.498 0.056
HNC hydrogen isocyanide rNH 0.986 1.043 0.056
SiH2 silicon dihydride rSiH 1.514 1.458 -0.056
MgF Magnesium monofluoride rMgF 1.750 1.694 -0.056
SiF2 Silicon difluoride rFSi 1.590 1.646 0.056
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.774 0.056
PF phosphorus monofluoride rPF 1.593 1.648 0.055
HNO Nitrosyl hydride rNH 1.090 1.146 0.055
C3 carbon trimer rCC 1.277 1.333 0.055
C3 carbon trimer rCC 1.277 1.333 0.055
C3F8 perfluoropropane rCF 1.330 1.385 0.055
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.395 0.055
C3 carbon trimer rCC 1.277 1.332 0.055
H2NCH2COOH Glycine rCO 1.207 1.262 0.055
HCCCN Cyanoacetylene rCN 1.161 1.215 0.055
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.844 0.054
CF3Br Bromotrifluoromethane rCF 1.327 1.381 0.054
C3H3NO Oxazole rCN 1.292 1.346 0.054
AlH2 aluminum dihydride rAlH 1.590 1.536 -0.054
CH3COOH Acetic acid rCO 1.361 1.415 0.054
CH2CHCl Ethene, chloro- rCCl 1.726 1.780 0.054
PF phosphorus monofluoride rPF 1.593 1.647 0.054
Li2O dilithium oxide rLiO 1.606 1.552 -0.054
CH2F2 Methane, difluoro- rCH 1.084 1.138 0.054
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.207 0.054
CH2 Methylene rHC 1.107 1.160 0.053
CH2 Methylene rHC 1.107 1.160 0.053
CH2 Methylene rHC 1.107 1.160 0.053
CH2 Methylene rHC 1.107 1.160 0.053
C4H5NO 3-Methylisoxazole rCO 1.342 1.395 0.053
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.781 0.053
C4F6 perfluorobutadiene rCC 1.336 1.389 0.053
F3NO Nitrogen trifluoride oxide rNF 1.431 1.484 0.053
NH2CONH2 Urea rNH 0.998 1.050 0.052
HNCO Isocyanic acid rCN 1.214 1.266 0.052
NH2CONH2 Urea rNH 0.998 1.050 0.052
C3H4O Methylketene rCO 1.171 1.223 0.052
FCN Cyanogen fluoride rCF 1.262 1.314 0.052
C2H5N Aziridine rCN 1.475 1.527 0.052
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.472 0.052
CCl2O Phosgene rCO 1.177 1.228 0.052
C2Cl4 Tetrachloroethylene rCCl 1.718 1.770 0.052
BrCN Cyanogen bromide rCN 1.158 1.210 0.052
C4F6 perfluorobutadiene rCC 1.336 1.388 0.052
SiCl Clorosilylidyne rSiCl 2.061 2.113 0.052
C3H3NO Isoxazole rCO 1.344 1.396 0.052
CH3NC methyl isocyanide rCN 1.166 1.218 0.052
CH3OCHO methyl formate rCO 1.200 1.252 0.052
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.831 0.051
SiH2Cl2 dichlorosilane rSiCl 2.033 2.084 0.051
C3H7N Cyclopropylamine rNH 1.011 1.062 0.051
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.483 0.051
ClCN chlorocyanogen rCN 1.161 1.212 0.051
C3H4N2 1H-Pyrazole rCN 1.332 1.383 0.051
NH3 Ammonia rNH 1.012 1.063 0.051
CHF3 Methane, trifluoro- rCH 1.098 1.149 0.051
C3H4O Cyclopropanone rCO 1.191 1.242 0.051
CHClCCl2 Trichloroethylene rCCl 1.714 1.765 0.051
C6H10O cyclohexanone rCC 1.503 1.553 0.050
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.767 0.050
NH2CONH2 Urea rNH 0.998 1.048 0.050
B2Cl4 Diboron tetrachloride rBB 1.702 1.652 -0.050
461 molecules.