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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.313 4.885
N2O3 Dinitrogen trioxide rNO 1.142 3.615 2.473
C12H8 biphenylene rCC 1.370 2.924 1.554
FO2 Dioxygen monofluoride rFO 1.649 3.045 1.396
N2O3 Dinitrogen trioxide rNO 1.202 2.594 1.392
Mg2 Magnesium diatomic rMgMg 3.891 2.725 -1.165
C12H8 biphenylene rCC 1.372 2.478 1.106
FO2 Dioxygen monofluoride rOO 1.200 2.122 0.922
NaK Sodium Potassium rNaK 3.589 2.836 -0.753
Na2 Sodium diatomic rNaNa 3.079 2.388 -0.691
N2O3 Dinitrogen trioxide rNO 1.217 1.862 0.645
N2O3 Dinitrogen trioxide rNN 1.864 1.245 -0.619
Be2 Beryllium diatomic rBeBe 2.460 1.947 -0.513
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.432 -0.498
C4H6O2 2,3-Butanedione rCH 1.114 1.599 0.485
C4H6O2 2,3-Butanedione rCH 1.114 1.598 0.484
C4H6O2 2,3-Butanedione rCH 1.114 1.596 0.482
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.555 0.463
HClO4 perchloric acid rOCl 1.641 2.096 0.455
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.557 0.444
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.554 0.441
NaLi lithium sodium rLiNa 2.889 2.451 -0.438
K2 Potassium dimer rKK 3.905 3.474 -0.431
HClO4 perchloric acid rOCl 1.404 1.811 0.407
ClFO3 Perchloryl fluoride rClO 1.400 1.806 0.406
HClO4 perchloric acid rOCl 1.414 1.808 0.394
ClFO3 Perchloryl fluoride rFCl 1.598 1.990 0.392
C4H8O2 1,3-Dioxane rCH 1.095 1.473 0.378
GaF Gallium monofluoride rFGa 1.774 1.428 -0.346
GaO Gallium monoxide rOGa 1.743 1.397 -0.346
Be2 Beryllium diatomic rBeBe 2.460 2.124 -0.336
OClO Chlorine dioxide rClO 1.470 1.802 0.332
GaH Gallium monohydride rHGa 1.663 1.336 -0.327
GaCl Gallium monochloride rClGa 2.202 1.891 -0.310
Al2 Aluminum diatomic rAlAl 2.701 2.395 -0.306
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.316 0.286
ClF3 Chlorine trifluoride rFCl 1.597 1.882 0.286
H2SO4 Sulfuric acid rSO 1.574 1.849 0.275
Na2Cl2 Disodium dichloride rNaCl 2.584 2.337 -0.247
SO2F2 Sulfuryl fluoride rFS 1.530 1.767 0.237
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.311 0.235
SO3 Sulfur trioxide rSO 1.418 1.637 0.220
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.600 0.218
C2H6O2S Dimethyl sulfone rCS 1.777 1.992 0.215
NaH sodium hydride rNaH 1.887 1.672 -0.214
NaH sodium hydride rNaH 1.887 1.672 -0.214
CuF Copper monofluoride rCuF 1.745 1.531 -0.214
SO2F2 Sulfuryl fluoride rOS 1.405 1.615 0.210
BrF3 Bromine trifluoride rFBr 1.721 1.924 0.203
SF4 Sulfur tetrafluoride rSF 1.545 1.747 0.202
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
H2SO4 Sulfuric acid rSO 1.422 1.620 0.198
Cl2+ chlorine diatomic cation rClCl 1.892 2.088 0.197
SOCl2 thionyl chloride rSCl 2.076 2.267 0.191
NaBr Sodium Bromide rNaBr 2.502 2.313 -0.189
NCl nitrogen monochloride rNCl 1.611 1.799 0.189
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.939 0.187
Cl3PO Phosphoryl chloride rPCl 1.989 2.176 0.187
SO2 Sulfur dioxide rSO 1.432 1.619 0.186
B2 Boron diatomic rBB 1.590 1.410 -0.180
B2 Boron diatomic rBB 1.590 1.410 -0.180
He2+ helium dimer cation rHeHe 1.081 1.261 0.180
F2SO Thionyl Fluoride rOS 1.413 1.592 0.179
CHF2Cl difluorochloromethane rCCl 1.747 1.923 0.176
SF6 Sulfur Hexafluoride rSF 1.561 1.735 0.175
F2SO Thionyl Fluoride rFS 1.585 1.756 0.171
AlN Aluminum nitride rNAl 1.786 1.617 -0.170
SSO Disulfur monoxide rSO 1.456 1.625 0.169
ClF3 Chlorine trifluoride rFCl 1.697 1.866 0.169
NCl nitrogen monochloride rNCl 1.611 1.779 0.169
ClO Monochlorine monoxide rClO 1.596 1.764 0.168
ClO Monochlorine monoxide rClO 1.596 1.764 0.168
CCl carbon monochloride rCCl 1.649 1.816 0.167
SO2Cl2 Sulfuryl chloride rSO 1.443 1.607 0.164
NaF sodium fluoride rNaF 1.926 1.765 -0.161
CF2Cl2 difluorodichloromethane rCCl 1.744 1.903 0.159
SF5Cl sulfur chloropentafluoride rFS 1.576 1.733 0.157
ZnS Zinc sulfide rSZn 2.046 1.891 -0.156
PCl5 Phosphorus pentachloride rPCl 2.020 2.176 0.156
LiCl- lithium chloride anion rLiCl 2.180 2.025 -0.155
OH- hydroxide anion rOH 0.964 1.118 0.154
GaCl3 Gallium trichloride rClGa 2.180 2.030 -0.150
NaCl Sodium Chloride rNaCl 2.361 2.213 -0.148
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.946 0.147
ClNO2 Nitryl chloride rNCl 1.840 1.987 0.147
GeF Germanium monofluoride rFGe 1.745 1.599 -0.146
F3PO Phosphoryl fluoride rPF 1.524 1.670 0.146
C2F6 hexafluoroethane rCC 1.560 1.705 0.145
MgS magnesium sulfide rMgS 2.143 1.999 -0.144
ClS2 Sulfur chloride rSCl 2.071 2.214 0.143
CCl2 dichloromethylene rCCl 1.711 1.852 0.141
CO Carbon monoxide rCO 1.128 1.269 0.141
PF5 Phosphorus pentafluoride rPF 1.534 1.675 0.141
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.624 0.139
N2F2 (Z)-Difluorodiazene rNN 1.214 1.352 0.138
F3NO Nitrogen trifluoride oxide rNO 1.158 1.296 0.138
CH3NO3 Methyl nitrate rNO 1.402 1.538 0.136
FNO Nitrosyl fluoride rNO 1.136 1.271 0.135
BrO Bromine monoxide rOBr 1.718 1.851 0.133
Cl2 Chlorine diatomic rClCl 1.988 2.121 0.133
Cl2 Chlorine diatomic rClCl 1.988 2.121 0.133
C3F8 perfluoropropane rCC 1.546 1.677 0.131
O2+ diatomic oxygen cation rOO 1.116 1.248 0.131
O2+ diatomic oxygen cation rOO 1.116 1.247 0.131
NO+ nitric oxide cation rNO 1.066 1.196 0.130
CuCl Copper monochloride rCuCl 2.051 1.921 -0.130
LiOH lithium hydroxide rLiO 1.582 1.454 -0.128
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.534 0.127
GeH3CH3 methyl germane rHGe 1.529 1.402 -0.127
SeO2 Selenium dioxide rSeO 1.607 1.734 0.127
SOCl2 thionyl chloride rSO 1.443 1.569 0.126
LiF lithium fluoride rLiF 1.564 1.439 -0.125
CH2FCl fluorochloromethane rCCl 1.762 1.886 0.124
SO+ sulfur monoxide cation rOS 1.424 1.547 0.123
SCl sulfur monochloride rSCl 1.975 2.097 0.122
SCl sulfur monochloride rSCl 1.975 2.097 0.122
GaF3 Gallium trifluoride rFGa 1.725 1.603 -0.122
SO Sulfur monoxide rSO 1.481 1.602 0.121
SO Sulfur monoxide rSO 1.481 1.602 0.121
LiBr Lithium Bromide rLiBr 2.170 2.049 -0.121
Ne2+ Neon dimer cation rNeNe 1.765 1.644 -0.121
SSO Disulfur monoxide rSS 1.884 2.004 0.120
Al2 Aluminum diatomic rAlAl 2.701 2.582 -0.119
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
FNO3 Fluorine nitrate rNO 1.184 1.300 0.116
F3PO Phosphoryl fluoride rPO 1.436 1.552 0.116
Cl2O Dichlorine monoxide rClO 1.696 1.811 0.115
HCl+ hydrogen chloride cation rHCl 1.315 1.430 0.115
HOCl hypochlorous acid rClO 1.691 1.806 0.115
BrF3 Bromine trifluoride rFBr 1.810 1.925 0.115
ClF Chlorine monofluoride rFCl 1.628 1.742 0.113
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.877 0.113
SCl2 Sulfur dichloride rSCl 2.014 2.126 0.112
SCl2 Sulfur dichloride rSCl 2.014 2.126 0.112
S2Cl2 Disulfur dichloride rSS 1.931 2.042 0.111
C2Cl2 dichloroacetylene rCCl 1.612 1.722 0.110
PF3 Phosphorus trifluoride rPF 1.561 1.671 0.110
MgH+ magnesium monohydride cation rHMg 1.652 1.542 -0.110
HN3 hydrogen azide rNH 0.975 1.085 0.110
NO2 Nitrogen dioxide rNO 1.193 1.303 0.110
S2Cl2 Disulfur dichloride rSCl 2.057 2.166 0.109
HNO3 Nitric acid rNO 1.406 1.515 0.109
CCl2O Phosgene rCCl 1.737 1.845 0.108
PCl3 Phosphorus trichloride rPCl 2.043 2.150 0.107
NH+ imidogen cation rHN 1.070 1.177 0.107
B2 Boron diatomic rBB 1.590 1.483 -0.107
B2 Boron diatomic rBB 1.590 1.484 -0.106
CP Carbon monophosphide rCP 1.562 1.669 0.106
As2 Arsenic diatomic rAsAs 2.103 1.997 -0.105
ClNO Nitrosyl chloride rNO 1.139 1.244 0.105
N2O4 Dinitrogen tetroxide rNN 1.782 1.887 0.105
HNO3 Nitric acid rNO 1.199 1.304 0.105
N2O4 Dinitrogen tetroxide rNO 1.190 1.295 0.105
N2H4 Hydrazine rNN 1.446 1.550 0.104
PF5 Phosphorus pentafluoride rPF 1.577 1.680 0.103
CH3NO3 Methyl nitrate rNO 1.205 1.308 0.103
HNO2 Nitrous acid rNO 1.169 1.272 0.103
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.868 0.103
HNO3 Nitric acid rNO 1.211 1.314 0.103
SO Sulfur monoxide rOS 1.500 1.602 0.102
SO Sulfur monoxide rOS 1.500 1.602 0.102
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.272 0.102
C12H8 biphenylene rCC 1.432 1.534 0.102
HOCO+ Hydrocarboxyl cation rCO 1.209 1.310 0.102
ClCN chlorocyanogen rCCl 1.629 1.730 0.101
PCl phosphorus chloride rPCl 2.018 2.119 0.101
CH3CF3 Ethane, 1,1,1-trifluoro- rCC 1.494 1.595 0.101
SF4 Sulfur tetrafluoride rSF 1.646 1.747 0.101
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
C6H5NO2 Nitrobenzene rNO 1.223 1.322 0.099
PO2 Phosphorus dioxide rPO 1.467 1.565 0.099
CF3Br Bromotrifluoromethane rCBr 1.923 2.022 0.098
MgOH magnesium hydroxide rOH 0.940 1.038 0.098
CH3OCl methyl hypochlorite rCO 1.389 1.487 0.098
PO- phosphorus monoxide anion rOP 1.540 1.638 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
FNO3 Fluorine nitrate rNO 1.507 1.604 0.097
CH3NO3 Methyl nitrate rNO 1.208 1.305 0.097
CHONH2 formamide rCN 1.350 1.446 0.096
CH3NO2 Methane, nitro- rCN 1.489 1.585 0.096
CF3COOH trifluoroacetic acid rCC 1.546 1.642 0.096
NH2CONH2 Urea rCN 1.378 1.473 0.095
NH2CONH2 Urea rCN 1.378 1.473 0.095
MgH magnesium monohydride rMgH 1.730 1.635 -0.095
CH3NO2 Methane, nitro- rNO 1.224 1.319 0.095
BC boron monocarbide rBC 1.491 1.397 -0.094
CH2Cl chloromethyl radical rCCl 1.691 1.785 0.094
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.309 0.094
N2O Nitrous oxide rNO 1.184 1.277 0.093
NH2CONH2 Urea rCN 1.378 1.471 0.093
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.803 0.093
N2O Nitrous oxide rNN 1.128 1.221 0.093
C4H8O2 Ethyl acetate rCO 1.345 1.437 0.092
BrCl Bromine monochloride rClBr 2.136 2.228 0.092
C2 Carbon diatomic rCC 1.243 1.334 0.092
CH3COCl Acetyl Chloride rCCl 1.798 1.889 0.091
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.306 0.091
CH3ONO Methyl nitrite rNO 1.182 1.273 0.091
CH3OCHO methyl formate rCO 1.334 1.425 0.091
CO+ carbon monoxide cation rCO 1.115 1.206 0.091
CO+ carbon monoxide cation rCO 1.115 1.206 0.091
OH+ hydoxyl cation rHO 1.029 1.120 0.091
H2O2 Hydrogen peroxide rOH 0.950 1.041 0.091
BCl boron monochloride rBCl 1.719 1.810 0.090
ClNO2 Nitryl chloride rNO 1.202 1.292 0.090
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.857 0.090
PF+ phosphorus monofluoride cation rFP 1.500 1.590 0.090
PCl phosphorus chloride rPCl 2.018 2.107 0.089
OH+ hydoxyl cation rHO 1.029 1.118 0.089
N3 azide radical rNN 1.181 1.270 0.089
CH3ONO Methyl nitrite rNO 1.398 1.487 0.089
C3H8O2 Methane, dimethoxy- rCO 1.382 1.470 0.088
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.044 0.088
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.311 0.088
ArH+ Argon hydride cation rHAr 1.292 1.380 0.088
NS+ nitrogen sulfide cation rNS 1.440 1.527 0.087
NS Mononitrogen monosulfide rNS 1.497 1.584 0.087
HOF Hypofluorous acid rOH 0.960 1.047 0.087
MgO magnesium oxide rMgO 1.749 1.663 -0.086
NO Nitric oxide rNO 1.154 1.240 0.086
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.867 0.086
LiCl lithium chloride rLiCl 2.021 1.935 -0.086
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.584 0.086
CF4 Carbon tetrafluoride rCF 1.315 1.401 0.086
CH2Cl chloromethyl radical rCCl 1.691 1.777 0.086
C3H8O2 Methane, dimethoxy- rCO 1.382 1.468 0.086
S2+ sulfur dimer cation rSS 1.825 1.911 0.086
C6H5Cl chlorobenzene rCCl 1.725 1.811 0.086
C4H8O2 Ethyl acetate rCO 1.345 1.430 0.085
CCl4 Carbon tetrachloride rCCl 1.767 1.852 0.085
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.851 0.085
HN3 hydrogen azide rNN 1.133 1.218 0.085
SeO Selenium monoxide rSeO 1.639 1.724 0.085
Cl3PO Phosphoryl chloride rPO 1.455 1.539 0.084
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
O2 Oxygen diatomic rOO 1.208 1.290 0.083
CaH Calcium monohydride rHCa 2.003 2.085 0.082
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.496 0.082
OH Hydroxyl radical rOH 0.970 1.051 0.081
MgCl2 Magnesium dichloride rMgCl 2.180 2.099 -0.081
CHClCCl2 Trichloroethylene rCCl 1.720 1.801 0.081
DO Hydroxyl-d rDO 0.970 1.051 0.081
NH Imidogen rHN 1.034 1.115 0.081
HO2 Hydroperoxy radical rOH 0.971 1.052 0.081
NH Imidogen rHN 1.034 1.115 0.081
CH2O2 Dioxirane rCO 1.388 1.469 0.081
NF3 Nitrogen trifluoride rNF 1.365 1.446 0.081
MgF2 Magnesium fluoride rFMg 1.770 1.689 -0.081
SeO Selenium monoxide rSeO 1.639 1.720 0.080
H2O3 Hydrogen trioxide rOH 0.963 1.043 0.080
C12H8 biphenylene rCC 1.524 1.444 -0.080
CHClCCl2 Trichloroethylene rCCl 1.712 1.792 0.080
CHCl3 Chloroform rCCl 1.762 1.842 0.080
HCNO fulminic acid rNO 1.199 1.278 0.079
C2F6 hexafluoroethane rCF 1.320 1.399 0.079
NH Imidogen rNH 1.036 1.115 0.079
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.797 0.079
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.098 0.079
NH Imidogen rNH 1.036 1.115 0.079
HF Hydrogen fluoride rHF 0.917 0.995 0.078
C2H6O2 1,2-Ethanediol rOH 0.950 1.028 0.078
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.104 0.078
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.881 0.078
DF Hydrofluoric acid-d rDF 0.917 0.995 0.078
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.431 0.078
SiHCl3 Trichlorosilane rSiCl 2.020 2.098 0.078
O2 Oxygen diatomic rOO 1.208 1.285 0.078
CH3CONH2 Acetamide rCN 1.380 1.458 0.078
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.570 0.077
C3H4N2 1H-Pyrazole rNN 1.351 1.428 0.077
HOCl hypochlorous acid rOH 0.964 1.040 0.077
HOBr Hypobromous acid rOH 0.961 1.038 0.077
HOBr Hypobromous acid rOH 0.961 1.038 0.077
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.867 0.077
C5H8O Cyclopentanone rCC 1.504 1.581 0.077
CH3CHNOH Acetaldoxime rOH 0.956 1.032 0.076
HNO Nitrosyl hydride rNO 1.209 1.285 0.076
CH2CHCl Ethene, chloro- rCCl 1.726 1.802 0.076
HNO2 Nitrous acid rOH 0.959 1.035 0.076
C3O2 Carbon suboxide rCO 1.146 1.222 0.076
HNO3 Nitric acid rOH 0.964 1.040 0.076
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.571 0.076
C2Cl4 Tetrachloroethylene rCCl 1.718 1.793 0.075
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.423 0.075
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.803 0.075
O3 Ozone rOO 1.278 1.353 0.075
HCOOH Formic acid rCO 1.343 1.418 0.075
CF3COOH trifluoroacetic acid rCF 1.325 1.400 0.075
PO Phosphorus monoxide rPO 1.476 1.550 0.074
PO Phosphorus monoxide rPO 1.476 1.550 0.074
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.393 0.074
CHClCCl2 Trichloroethylene rCCl 1.714 1.788 0.074
C3H8O2 1,3-Propanediol rCO 1.410 1.484 0.074
Si2 Silicon diatomic rSiSi 2.246 2.172 -0.074
SiCl Clorosilylidyne rSiCl 2.061 2.135 0.073
C3H7N Cyclopropylamine rCN 1.428 1.501 0.073
N2H2 trans-diazine rNN 1.252 1.325 0.073
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.378 0.073
NO- nitric oxide anion rNO 1.258 1.331 0.073
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.790 0.073
CH3OH Methyl alcohol rOH 0.956 1.029 0.073
CH3OH Methyl alcohol rOH 0.956 1.029 0.073
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.853 0.073
CF2O Carbonic difluoride rCO 1.174 1.246 0.072
AsN Arsenic mononitride rNAs 1.618 1.546 -0.072
CF2 Difluoromethylene rCF 1.297 1.370 0.072
NaOH sodium hydroxide rNaO 1.950 1.878 -0.072
SiF4 Silicon tetrafluoride rSiF 1.554 1.626 0.072
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.400 0.072
C4H2O3 Maleic Anhydride rCO 1.386 1.457 0.071
CHF3 Methane, trifluoro- rCF 1.332 1.403 0.071
C6H5NO2 Nitrobenzene rCN 1.486 1.557 0.071
NH2OH hydroxylamine rOH 0.962 1.033 0.071
C2H2O4 Oxalic Acid rCO 1.205 1.275 0.070
CF3COOH trifluoroacetic acid rHO 0.960 1.030 0.070
C2H2O4 Oxalic Acid rCO 1.205 1.275 0.070
C6H5OH phenol rOH 0.956 1.026 0.070
H2SO4 Sulfuric acid rOH 0.970 1.040 0.070
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.108 0.070
NO- nitric oxide anion rNO 1.258 1.328 0.070
CF2O Carbonic difluoride rCF 1.312 1.382 0.070
H2O Water rOH 0.958 1.027 0.069
C3H6O 2-Propen-1-ol rOH 0.960 1.029 0.069
CF2 Difluoromethylene rCF 1.297 1.367 0.069
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.804 0.069
ClS2 Sulfur chloride rSS 1.906 1.975 0.069
C3F8 perfluoropropane rCF 1.330 1.399 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH2 Methylene rCH 1.085 1.154 0.069
LiH Lithium Hydride rLiH 1.595 1.526 -0.069
CF3 Trifluoromethyl radical rCF 1.318 1.387 0.069
C4N2 2-Butynedinitrile rCN 1.140 1.209 0.069
GeH3CH3 methyl germane rCGe 1.945 1.877 -0.069
AlS Aluminum sulfide rAlS 2.029 1.961 -0.068
C6H10O cyclohexanone rCC 1.503 1.571 0.068
NH2 Amino radical rNH 1.024 1.092 0.068
SiH2Cl2 dichlorosilane rSiCl 2.033 2.101 0.068
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.410 0.068
HCl Hydrogen chloride rHCl 1.275 1.342 0.067
DCl Hydrochloric acid-d rDCl 1.275 1.342 0.067
N2H2 trans-diazine rNH 1.028 1.096 0.067
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.866 0.067
FCN Cyanogen fluoride rCF 1.262 1.329 0.067
Be2 Beryllium diatomic rBeBe 2.460 2.393 -0.067
Si2 Silicon diatomic rSiSi 2.246 2.179 -0.067
CF3Br Bromotrifluoromethane rCF 1.327 1.393 0.067
CH3COF Acetyl fluoride rCO 1.181 1.248 0.067
C2F4 Tetrafluoroethylene rCC 1.311 1.378 0.067
CH2CHOH ethenol rOH 0.960 1.027 0.067
S2 Sulfur diatomic rSS 1.889 1.956 0.067
C4H10O Methyl propyl ether rCO 1.408 1.475 0.067
C4H5NO 3-Methylisoxazole rCN 1.310 1.377 0.067
HOCO+ Hydrocarboxyl cation rHO 0.977 1.043 0.067
CF3COOH trifluoroacetic acid rCO 1.353 1.419 0.066
FNO Nitrosyl fluoride rNF 1.512 1.446 -0.066
HClO4 perchloric acid rHO 0.980 1.046 0.066
SF Monosulfur monofluoride rSF 1.599 1.666 0.066
HCNO fulminic acid rHC 1.027 1.093 0.066
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.406 0.066
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.498 0.066
H2NCH2COOH Glycine rCO 1.357 1.422 0.065
CO2 Carbon dioxide rCO 1.162 1.227 0.065
HOBr Hypobromous acid rBrO 1.834 1.899 0.065
HOBr Hypobromous acid rBrO 1.834 1.899 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.841 0.065
HNCO Isocyanic acid rNH 0.995 1.060 0.065
Si2H6 disilane rSiSi 2.320 2.255 -0.065
CH3COOH Acetic acid rCO 1.361 1.426 0.065
HFCO formyl fluoride rCO 1.181 1.246 0.065
NO3 Nitrogen trioxide rNO 1.238 1.302 0.065
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.877 0.064
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.484 0.064
HOCO+ Hydrocarboxyl cation rCO 1.140 1.204 0.064
N(CH3)3 Trimethylamine rCN 1.451 1.515 0.064
C4H4N2 1,3-Diazine rCN 1.328 1.392 0.064
CH3COF Acetyl fluoride rCC 1.503 1.567 0.064
CH2Cl2 Methylene chloride rCCl 1.772 1.836 0.063
CuO Copper Monoxide rCuO 1.724 1.661 -0.063
C3H3NO Isoxazole rCN 1.309 1.372 0.063
C2H5F fluoroethane rCC 1.505 1.568 0.063
HCO Formyl radical rCH 1.080 1.143 0.063
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.475 0.063
CH3CH2Cl Ethyl chloride rCCl 1.789 1.852 0.063
C4H10O Ethoxy ethane rCO 1.411 1.474 0.063
CH3COCH2CH3 2-Butanone rCC 1.512 1.574 0.062
Zn(CH3)2 dimethyl zinc rCH 1.100 1.162 0.062
HNCO Isocyanic acid rCN 1.214 1.276 0.062
C4H5NO Isoxazole, 5-methyl- rCN 1.310 1.372 0.062
C4H10O2 Ethane, 1,2-dimethoxy- rCC 1.504 1.566 0.062
S2 Sulfur diatomic rSS 1.889 1.951 0.062
AsH Arsenic monohydride rHAs 1.535 1.473 -0.062
F3NO Nitrogen trifluoride oxide rNF 1.431 1.493 0.062
C2H5N Aziridine rCN 1.475 1.537 0.062
NH2OH hydroxylamine rNH 1.016 1.078 0.062
AsH Arsenic monohydride rHAs 1.535 1.473 -0.061
S8 Octasulfur rSS 2.059 2.120 0.061
C4H5NO 3-Methylisoxazole rCO 1.342 1.403 0.061
CH3CH2O Ethoxy radical rCC 1.521 1.460 -0.061
CuH Copper monohydride rHCu 1.463 1.402 -0.061
CuH Copper monohydride rHCu 1.463 1.402 -0.061
BeS beryllium sulfide rBeS 1.742 1.681 -0.060
OCS Carbonyl sulfide rCO 1.160 1.220 0.060
CH3COCH2CH3 2-Butanone rCC 1.507 1.567 0.060
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.470 0.060
SiCl2 Dichlorosilylene rSiCl 2.076 2.136 0.060
CO Carbon monoxide rCO 1.128 1.188 0.060
C3H3NO Isoxazole rCO 1.344 1.404 0.060
PF phosphorus monofluoride rPF 1.593 1.652 0.059
SiH2 silicon dihydride rSiH 1.514 1.455 -0.059
CH3OCH3 Dimethyl ether rCO 1.411 1.470 0.059
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.489 0.059
C2H5N Aziridine rNH 1.016 1.075 0.059
HNCO Isocyanic acid rCO 1.164 1.223 0.059
C2H6N2O2 Dimethylnitroamine rCN 1.460 1.519 0.059
AlH2 aluminum dihydride rAlH 1.590 1.531 -0.059
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.848 0.058
C4H10O Propane, 2-methoxy- rCO 1.422 1.480 0.058
C2F4 Tetrafluoroethylene rCF 1.319 1.377 0.058
HCOOH Formic acid rOH 0.972 1.030 0.058
SiH3Cl chlorosilane rSiCl 2.051 2.109 0.058
LiO lithium oxide rLiO 1.688 1.630 -0.058
C2H3N3 1H-1,2,4-Triazole rNH 0.990 1.048 0.058
CH3CH2OH Ethanol rOH 0.971 1.029 0.058
CH Methylidyne rCH 1.120 1.178 0.058
C2HF3 Trifluoroethylene rCF 1.316 1.373 0.057
CH3CHO Acetaldehyde rCC 1.501 1.558 0.057
HCNO fulminic acid rCN 1.168 1.225 0.057
CF3COOH trifluoroacetic acid rCO 1.192 1.249 0.057
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.382 0.057
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.473 0.057
PBr3 Phosphorus tribromide rPBr 2.220 2.278 0.057
C3H6O Oxetane rCO 1.446 1.503 0.057
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.851 0.057
CH2CO Ketene rCO 1.162 1.219 0.057
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.469 0.057
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.850 0.057
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.406 0.057
HF+ hydrogen fluoride cation rHF 1.014 1.071 0.057
CH3CH2CHO Propanal rCC 1.509 1.566 0.057
Br2 Bromine diatomic rBrBr 2.281 2.338 0.057
N2H4 Hydrazine rNH 1.016 1.073 0.057
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.479 0.057
GeCl Germanium monochloride rClGe 2.164 2.107 -0.057
C4H2O3 Maleic Anhydride rCO 1.192 1.249 0.057
CH2NH Methanimine rNH 1.023 1.079 0.056
C3H3NO Oxazole rCN 1.292 1.348 0.056
HPO HPO rPO 1.512 1.568 0.056
H2NCH2COOH Glycine rOH 0.974 1.030 0.056
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.462 0.056
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.854 0.056
C5H8O Methyl cyclopropyl ketone rCC 1.510 1.566 0.056
C4H10O Methyl propyl ether rCO 1.413 1.469 0.056
C3H6O3 1,3,5-Trioxane rCO 1.421 1.476 0.056
PF phosphorus monofluoride rPF 1.593 1.648 0.055
OCSe Carbonyl selenide rCO 1.159 1.214 0.055
CH2F2 Methane, difluoro- rCF 1.351 1.406 0.055
NH2CONH2 Urea rNH 0.998 1.053 0.055
NH2CONH2 Urea rNH 0.998 1.053 0.055
C3H8O2 Propylene glycol rCC 1.540 1.595 0.055
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.475 0.055
C5H10 2-Pentene, (E)- rCC 1.484 1.539 0.055
C3H3NO Oxazole rCO 1.357 1.412 0.055
C4H9N Pyrrolidine rCN 1.469 1.524 0.055
Li2O dilithium oxide rLiO 1.606 1.552 -0.054
CH3O Methoxy radical rCO 1.405 1.459 0.054
C4H6O Cyclobutanone rCC 1.527 1.581 0.054
CH3CHNOH Acetaldoxime rCN 1.276 1.330 0.054
C5H12O Butane, 1-methoxy- rCO 1.415 1.469 0.054
NH2CONH2 Urea rNH 0.998 1.052 0.054
SiH3F monofluorosilane rSiF 1.595 1.648 0.054
NH2CN cyanamide rNH 1.001 1.055 0.054
C3H3N3 1,3,5-Triazine rCN 1.338 1.392 0.054
CH3NHCH3 Dimethylamine rCN 1.462 1.516 0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
CH3CHNOH Acetaldoxime rNO 1.408 1.462 0.054
C4H4N2 Pyrazine rCN 1.338 1.391 0.053
C3H3NO Isoxazole rNO 1.399 1.452 0.053
H2S2 HSSH rSS 2.056 2.110 0.053
AlH aluminum monohydride rAlH 1.648 1.595 -0.053
C2H4O Ethylene oxide rCO 1.425 1.478 0.053
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.433 0.053
HBr+ hydrogen bromide cation rHBr 1.448 1.501 0.053
HO2 Hydroperoxy radical rOO 1.331 1.383 0.052
C2N2 Cyanogen rCN 1.154 1.206 0.052
C3H4N2 1H-Imidazole rCN 1.382 1.434 0.052
CH3ONO Methyl nitrite rCO 1.437 1.489 0.052
C3H3NO Oxazole rCN 1.395 1.447 0.052
C3H4N2 1H-Pyrazole rCN 1.332 1.384 0.052
C3H4O Cyclopropanone rCO 1.191 1.243 0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
C4H10O Propane, 2-methoxy- rCC 1.519 1.571 0.052
CH3COCH3 Acetone rCC 1.515 1.566 0.051
C4H4N2 Pyridazine rCN 1.341 1.392 0.051
C3H7N Cyclopropylamine rNH 1.011 1.062 0.051
CH3Cl Methyl chloride rCCl 1.785 1.837 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.261 0.051
C2H6O2 1,2-Ethanediol rCO 1.420 1.471 0.051
C6F6 hexafluorobenzene rCF 1.325 1.376 0.051
CH2CHCHO Acrolein rCC 1.470 1.521 0.051
HNC hydrogen isocyanide rNH 0.986 1.037 0.051
C5H5N Pyridine rCN 1.340 1.391 0.051
C4F6 perfluorobutadiene rCF 1.323 1.373 0.050
C5H11N Piperidine rCN 1.472 1.522 0.050
NH3 Ammonia rNH 1.012 1.062 0.050
514 molecules.