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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 B1B95/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.266 4.838
C12H8 biphenylene rCC 1.370 2.907 1.537
Mg2 Magnesium diatomic rMgMg 3.891 2.718 -1.172
Mg2 Magnesium diatomic rMgMg 3.891 2.718 -1.172
C12H8 biphenylene rCC 1.372 2.462 1.090
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.413 0.983
NaK Sodium Potassium rNaK 3.589 2.825 -0.764
Na2 Sodium diatomic rNaNa 3.079 2.379 -0.700
Be2 Beryllium diatomic rBeBe 2.460 1.941 -0.519
C4H6O2 2,3-Butanedione rCH 1.114 1.581 0.467
K2 Potassium dimer rKK 3.905 3.439 -0.466
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.542 0.450
NaLi lithium sodium rLiNa 2.889 2.452 -0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.544 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.541 0.428
HClO4 perchloric acid rOCl 1.641 2.053 0.412
HClO4 perchloric acid rOCl 1.404 1.792 0.388
ClFO3 Perchloryl fluoride rClO 1.400 1.785 0.385
HClO4 perchloric acid rOCl 1.414 1.791 0.377
ClFO3 Perchloryl fluoride rFCl 1.598 1.973 0.375
C4H8O2 1,3-Dioxane rCH 1.095 1.458 0.363
GaF Gallium monofluoride rFGa 1.774 1.435 -0.340
GaO Gallium monoxide rOGa 1.743 1.404 -0.339
Be2 Beryllium diatomic rBeBe 2.460 2.126 -0.334
Al2 Aluminum diatomic rAlAl 2.701 2.380 -0.321
OClO Chlorine dioxide rClO 1.470 1.785 0.315
GaCl Gallium monochloride rClGa 2.202 1.899 -0.303
GaH Gallium monohydride rHGa 1.663 1.361 -0.302
B2 Boron diatomic rBB 1.590 1.301 -0.289
ClF3 Chlorine trifluoride rFCl 1.597 1.870 0.273
H2SO4 Sulfuric acid rSO 1.574 1.829 0.255
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.285 0.254
Na2Cl2 Disodium dichloride rNaCl 2.584 2.337 -0.247
CaF Calcuium monofluoride rFCa 1.967 2.190 0.223
SO2F2 Sulfuryl fluoride rFS 1.530 1.746 0.216
NaH sodium hydride rNaH 1.887 1.671 -0.216
NaH sodium hydride rNaH 1.887 1.671 -0.216
PO2 Phosphorus dioxide rPO 1.467 1.680 0.214
FO2 Dioxygen monofluoride rFO 1.649 1.440 -0.209
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.285 0.209
SO3 Sulfur trioxide rSO 1.418 1.622 0.205
SO2F2 Sulfuryl fluoride rOS 1.405 1.600 0.195
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.576 0.194
SF4 Sulfur tetrafluoride rSF 1.545 1.734 0.189
NaBr Sodium Bromide rNaBr 2.502 2.313 -0.189
C2H6O2S Dimethyl sulfone rCS 1.777 1.966 0.189
BrF3 Bromine trifluoride rFBr 1.721 1.909 0.188
C2H6O2S Dimethyl sulfone rSO 1.431 1.619 0.188
B2 Boron diatomic rBB 1.590 1.405 -0.185
B2 Boron diatomic rBB 1.590 1.405 -0.185
H2SO4 Sulfuric acid rSO 1.422 1.607 0.185
GeH germylidene rHGe 1.588 1.407 -0.181
He2+ helium dimer cation rHeHe 1.081 1.261 0.181
AlN Aluminum nitride rNAl 1.786 1.607 -0.179
Cl2+ chlorine diatomic cation rClCl 1.892 2.070 0.179
NCl nitrogen monochloride rNCl 1.611 1.787 0.176
SO2 Sulfur dioxide rSO 1.432 1.607 0.175
SOCl2 thionyl chloride rSCl 2.076 2.246 0.170
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.920 0.168
F2SO Thionyl Fluoride rOS 1.413 1.580 0.167
Cl3PO Phosphoryl chloride rPCl 1.989 2.154 0.165
NaF sodium fluoride rNaF 1.926 1.764 -0.162
SF6 Sulfur Hexafluoride rSF 1.561 1.722 0.162
GaCl3 Gallium trichloride rClGa 2.180 2.021 -0.160
SSO Disulfur monoxide rSO 1.456 1.615 0.158
CHF2Cl difluorochloromethane rCCl 1.747 1.904 0.157
MgS magnesium sulfide rMgS 2.143 1.985 -0.157
ZnS Zinc sulfide rSZn 2.046 1.891 -0.156
ClF3 Chlorine trifluoride rFCl 1.697 1.852 0.155
NCl nitrogen monochloride rNCl 1.611 1.765 0.155
ClO Monochlorine monoxide rClO 1.596 1.751 0.155
ClO Monochlorine monoxide rClO 1.596 1.751 0.155
CCl carbon monochloride rCCl 1.649 1.804 0.154
F2SO Thionyl Fluoride rFS 1.585 1.738 0.153
SO2Cl2 Sulfuryl chloride rSO 1.443 1.594 0.151
LiCl- lithium chloride anion rLiCl 2.180 2.031 -0.149
NaCl Sodium Chloride rNaCl 2.361 2.213 -0.148
CaCl calcium monochloride rClCa 2.437 2.581 0.145
CF2Cl2 difluorodichloromethane rCCl 1.744 1.886 0.142
SF5Cl sulfur chloropentafluoride rFS 1.576 1.716 0.140
Al2 Aluminum diatomic rAlAl 2.701 2.565 -0.136
GeF Germanium monofluoride rFGe 1.745 1.609 -0.136
F3PO Phosphoryl fluoride rPF 1.524 1.660 0.136
FO2 Dioxygen monofluoride rOO 1.200 1.336 0.136
PCl5 Phosphorus pentachloride rPCl 2.020 2.156 0.136
CO Carbon monoxide rCO 1.128 1.261 0.133
PF5 Phosphorus pentafluoride rPF 1.534 1.665 0.131
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.616 0.131
C2F6 hexafluoroethane rCC 1.560 1.689 0.129
ClNO2 Nitryl chloride rNCl 1.840 1.968 0.128
LiOH lithium hydroxide rLiO 1.582 1.454 -0.128
N2F2 (Z)-Difluorodiazene rNN 1.214 1.341 0.127
F3NO Nitrogen trifluoride oxide rNO 1.158 1.285 0.127
FNO Nitrosyl fluoride rNO 1.136 1.263 0.127
CCl2 dichloromethylene rCCl 1.711 1.838 0.126
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.923 0.124
ClS2 Sulfur chloride rSCl 2.071 2.193 0.122
LiF lithium fluoride rLiF 1.564 1.442 -0.122
GeH3CH3 methyl germane rHGe 1.529 1.408 -0.121
O2+ diatomic oxygen cation rOO 1.116 1.237 0.121
Ne2+ Neon dimer cation rNeNe 1.765 1.644 -0.121
GaF3 Gallium trifluoride rFGa 1.725 1.604 -0.121
BrO Bromine monoxide rOBr 1.718 1.837 0.120
CH3NO3 Methyl nitrate rNO 1.402 1.521 0.119
SeO2 Selenium dioxide rSeO 1.607 1.724 0.117
C3F8 perfluoropropane rCC 1.546 1.663 0.117
SOCl2 thionyl chloride rSO 1.443 1.560 0.117
MgH+ magnesium monohydride cation rHMg 1.652 1.536 -0.116
LiBr Lithium Bromide rLiBr 2.170 2.056 -0.115
Cl2 Chlorine diatomic rClCl 1.988 2.102 0.114
B2 Boron diatomic rBB 1.590 1.478 -0.112
B2 Boron diatomic rBB 1.590 1.478 -0.112
Cl2 Chlorine diatomic rClCl 1.988 2.099 0.111
As2 Arsenic diatomic rAsAs 2.103 1.992 -0.111
SO+ sulfur monoxide cation rOS 1.424 1.535 0.111
HCl+ hydrogen chloride cation rHCl 1.315 1.426 0.111
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.517 0.110
SO Sulfur monoxide rSO 1.481 1.589 0.108
SO Sulfur monoxide rSO 1.481 1.589 0.108
F3PO Phosphoryl fluoride rPO 1.436 1.544 0.108
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
CH2FCl fluorochloromethane rCCl 1.762 1.868 0.106
HN3 hydrogen azide rNH 0.975 1.081 0.106
FNO3 Fluorine nitrate rNO 1.184 1.290 0.106
NH+ imidogen cation rHN 1.070 1.175 0.105
SCl sulfur monochloride rSCl 1.975 2.079 0.103
SCl sulfur monochloride rSCl 1.975 2.079 0.103
ClF Chlorine monofluoride rFCl 1.628 1.731 0.102
PF3 Phosphorus trifluoride rPF 1.561 1.663 0.102
Cl2O Dichlorine monoxide rClO 1.696 1.798 0.102
SSO Disulfur monoxide rSS 1.884 1.986 0.102
MgH magnesium monohydride rMgH 1.730 1.628 -0.101
BrF3 Bromine trifluoride rFBr 1.810 1.911 0.101
HOCl hypochlorous acid rClO 1.691 1.792 0.101
BC boron monocarbide rBC 1.491 1.392 -0.099
C2Cl2 dichloroacetylene rCCl 1.612 1.710 0.098
NO2 Nitrogen dioxide rNO 1.193 1.292 0.098
ClNO Nitrosyl chloride rNO 1.139 1.236 0.097
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.860 0.096
N2O3 Dinitrogen trioxide rNO 1.142 1.238 0.096
S2Cl2 Disulfur dichloride rSS 1.931 2.026 0.095
HNO3 Nitric acid rNO 1.199 1.293 0.094
HNO2 Nitrous acid rNO 1.169 1.263 0.094
SCl2 Sulfur dichloride rSCl 2.014 2.108 0.094
SCl2 Sulfur dichloride rSCl 2.014 2.108 0.094
PF5 Phosphorus pentafluoride rPF 1.577 1.671 0.094
N2O4 Dinitrogen tetroxide rNO 1.190 1.284 0.094
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.264 0.094
HNO3 Nitric acid rNO 1.406 1.499 0.093
MgO magnesium oxide rMgO 1.749 1.656 -0.093
CH3NO3 Methyl nitrate rNO 1.205 1.297 0.092
MgOH magnesium hydroxide rOH 0.940 1.032 0.092
HNO3 Nitric acid rNO 1.211 1.302 0.091
C12H8 biphenylene rCC 1.524 1.433 -0.091
HOCO+ Hydrocarboxyl cation rCO 1.209 1.300 0.091
CCl2O Phosgene rCCl 1.737 1.827 0.091
S2Cl2 Disulfur dichloride rSCl 2.057 2.148 0.091
C12H8 biphenylene rCC 1.432 1.522 0.090
PCl3 Phosphorus trichloride rPCl 2.043 2.133 0.090
N2H4 Hydrazine rNN 1.446 1.535 0.089
SO Sulfur monoxide rOS 1.500 1.589 0.089
SO Sulfur monoxide rOS 1.500 1.589 0.089
N2O3 Dinitrogen trioxide rNO 1.202 1.290 0.088
SF4 Sulfur tetrafluoride rSF 1.646 1.734 0.088
ClCN chlorocyanogen rCCl 1.629 1.717 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
C2 Carbon diatomic rCC 1.243 1.331 0.088
C6H5NO2 Nitrobenzene rNO 1.223 1.311 0.088
CH3CF3 Ethane, 1,1,1-trifluoro- rCC 1.494 1.582 0.088
Si2 Silicon diatomic rSiSi 2.246 2.159 -0.087
OH+ hydoxyl cation rHO 1.029 1.116 0.087
CH3NO3 Methyl nitrate rNO 1.208 1.295 0.087
N2O Nitrous oxide rNN 1.128 1.214 0.086
MgF2 Magnesium fluoride rFMg 1.770 1.684 -0.086
MgCl2 Magnesium dichloride rMgCl 2.180 2.094 -0.086
H2O2 Hydrogen peroxide rOH 0.950 1.035 0.085
PCl phosphorus chloride rPCl 2.018 2.103 0.085
ArH+ Argon hydride cation rHAr 1.292 1.377 0.085
BCl boron monochloride rBCl 1.719 1.804 0.085
CH3OCl methyl hypochlorite rCO 1.389 1.474 0.085
PO- phosphorus monoxide anion rOP 1.540 1.624 0.084
CO+ carbon monoxide cation rCO 1.115 1.199 0.084
CO+ carbon monoxide cation rCO 1.115 1.199 0.084
CH3NO2 Methane, nitro- rNO 1.224 1.308 0.084
CF3COOH trifluoroacetic acid rCC 1.546 1.629 0.083
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.298 0.083
CH3ONO Methyl nitrite rNO 1.182 1.265 0.083
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.848 0.083
N2O Nitrous oxide rNO 1.184 1.267 0.083
NH2CONH2 Urea rCN 1.378 1.460 0.083
NH2CONH2 Urea rCN 1.378 1.460 0.083
CH3NO2 Methane, nitro- rCN 1.489 1.572 0.083
CHONH2 formamide rCN 1.350 1.432 0.082
CF3Br Bromotrifluoromethane rCBr 1.923 2.005 0.082
HOF Hypofluorous acid rOH 0.960 1.042 0.082
N2O4 Dinitrogen tetroxide rNN 1.782 1.863 0.081
C4H8O2 Ethyl acetate rCO 1.345 1.426 0.081
AlS Aluminum sulfide rAlS 2.029 1.948 -0.081
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.295 0.080
NS+ nitrogen sulfide cation rNS 1.440 1.520 0.080
CH2Cl chloromethyl radical rCCl 1.691 1.771 0.080
PF+ phosphorus monofluoride cation rFP 1.500 1.580 0.080
Si2H6 disilane rSiSi 2.320 2.240 -0.080
FNO3 Fluorine nitrate rNO 1.507 1.587 0.080
CH3OCHO methyl formate rCO 1.334 1.414 0.080
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
ClNO2 Nitryl chloride rNO 1.202 1.281 0.079
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.035 0.079
HN3 hydrogen azide rNN 1.133 1.212 0.079
N2 Nitrogen diatomic rNN 1.098 1.176 0.079
N2 Nitrogen diatomic rNN 1.098 1.176 0.079
NO Nitric oxide rNO 1.154 1.232 0.079
N3 azide radical rNN 1.181 1.260 0.079
NH Imidogen rHN 1.034 1.113 0.079
NS Mononitrogen monosulfide rNS 1.497 1.575 0.078
GeH3CH3 methyl germane rCGe 1.945 1.867 -0.078
Cl3PO Phosphoryl chloride rPO 1.455 1.533 0.078
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.788 0.078
CH2NN diazomethane rNN 1.139 1.217 0.078
CF4 Carbon tetrafluoride rCF 1.315 1.393 0.078
FNO Nitrosyl fluoride rNF 1.512 1.434 -0.078
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.300 0.077
NH2CONH2 Urea rCN 1.378 1.455 0.077
OH Hydroxyl radical rOH 0.970 1.047 0.077
DO Hydroxyl-d rDO 0.970 1.047 0.077
NH Imidogen rNH 1.036 1.113 0.076
HO2 Hydroperoxy radical rOH 0.971 1.047 0.076
NH Imidogen rHN 1.034 1.110 0.076
CaH Calcium monohydride rHCa 2.003 2.078 0.075
NaOH sodium hydroxide rNaO 1.950 1.875 -0.075
C3H8O2 Methane, dimethoxy- rCO 1.382 1.456 0.074
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.841 0.074
NH Imidogen rNH 1.036 1.110 0.074
CH3CH2O Ethoxy radical rCC 1.521 1.448 -0.073
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.571 0.073
CH3COCl Acetyl Chloride rCCl 1.798 1.871 0.073
AsN Arsenic mononitride rNAs 1.618 1.545 -0.073
HF Hydrogen fluoride rHF 0.917 0.990 0.073
SeO Selenium monoxide rSeO 1.639 1.712 0.073
C2H6O2 1,2-Ethanediol rOH 0.950 1.023 0.073
H2O3 Hydrogen trioxide rOH 0.963 1.036 0.073
CaH Calcium monohydride rHCa 2.003 2.075 0.073
PCl phosphorus chloride rPCl 2.018 2.090 0.073
BrCl Bromine monochloride rClBr 2.136 2.209 0.073
DF Hydrofluoric acid-d rDF 0.917 0.990 0.072
SeO Selenium monoxide rSeO 1.639 1.712 0.072
CH3ONO Methyl nitrite rNO 1.398 1.470 0.072
S2+ sulfur dimer cation rSS 1.825 1.897 0.072
HOCl hypochlorous acid rOH 0.964 1.035 0.072
CH3CHNOH Acetaldoxime rOH 0.956 1.027 0.071
C4H8O2 Ethyl acetate rCO 1.345 1.416 0.071
C2F6 hexafluoroethane rCF 1.320 1.391 0.071
HNO2 Nitrous acid rOH 0.959 1.030 0.071
HNO3 Nitric acid rOH 0.964 1.035 0.071
N2O3 Dinitrogen trioxide rNO 1.217 1.288 0.071
C3O2 Carbon suboxide rCO 1.146 1.216 0.070
NF3 Nitrogen trifluoride rNF 1.365 1.435 0.070
C6H5Cl chlorobenzene rCCl 1.725 1.795 0.070
CH2Cl chloromethyl radical rCCl 1.691 1.761 0.070
HOBr Hypobromous acid rOH 0.961 1.031 0.070
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.851 0.070
HCNO fulminic acid rNO 1.199 1.269 0.070
CH2O2 Dioxirane rCO 1.388 1.457 0.070
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.835 0.069
CCl4 Carbon tetrachloride rCCl 1.767 1.836 0.069
O2 Oxygen diatomic rOO 1.208 1.276 0.069
PO Phosphorus monoxide rPO 1.476 1.544 0.068
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.421 0.068
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.560 0.068
O2 Oxygen diatomic rOO 1.208 1.275 0.067
CH3OH Methyl alcohol rOH 0.956 1.023 0.067
HNO Nitrosyl hydride rNO 1.209 1.276 0.067
SiF4 Silicon tetrafluoride rSiF 1.554 1.621 0.067
CF3COOH trifluoroacetic acid rCF 1.325 1.392 0.067
CF2O Carbonic difluoride rCO 1.174 1.240 0.066
CH2 Methylene rCH 1.085 1.151 0.066
CH2 Methylene rCH 1.085 1.151 0.066
CH2 Methylene rCH 1.085 1.151 0.066
CH2 Methylene rCH 1.085 1.151 0.066
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.480 0.066
CHClCCl2 Trichloroethylene rCCl 1.720 1.785 0.065
NH2OH hydroxylamine rOH 0.962 1.027 0.065
SiH2 silicon dihydride rSiH 1.514 1.449 -0.065
CF3COOH trifluoroacetic acid rHO 0.960 1.025 0.065
CH3OH Methyl alcohol rOH 0.956 1.021 0.065
LiH Lithium Hydride rLiH 1.595 1.530 -0.065
C6H5OH phenol rOH 0.956 1.021 0.065
C4N2 2-Butynedinitrile rCN 1.140 1.205 0.065
As4 Arsenic tetramer rAsAs 2.435 2.370 -0.065
CHClCCl2 Trichloroethylene rCCl 1.712 1.777 0.065
NH2 Amino radical rNH 1.024 1.089 0.065
PO Phosphorus monoxide rPO 1.476 1.541 0.065
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.370 0.065
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.083 0.064
HCOOH Formic acid rCO 1.343 1.407 0.064
SiHCl3 Trichlorosilane rSiCl 2.020 2.084 0.064
CH3CONH2 Acetamide rCN 1.380 1.444 0.064
H2O Water rOH 0.958 1.022 0.064
CHCl3 Chloroform rCCl 1.762 1.826 0.064
H2SO4 Sulfuric acid rOH 0.970 1.034 0.064
C3H6O 2-Propen-1-ol rOH 0.960 1.024 0.064
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.383 0.064
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.392 0.064
BeS beryllium sulfide rBeS 1.742 1.678 -0.064
BrF Bromine monofluoride rFBr 1.759 1.823 0.064
N2H2 trans-diazine rNN 1.252 1.315 0.064
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.412 0.064
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.781 0.063
N2H2 trans-diazine rNH 1.028 1.092 0.063
CHF3 Methane, trifluoro- rCF 1.332 1.395 0.063
HCl Hydrogen chloride rHCl 1.275 1.338 0.063
DCl Hydrochloric acid-d rDCl 1.275 1.338 0.063
C5H8O Cyclopentanone rCC 1.504 1.567 0.063
C2H2O4 Oxalic Acid rCO 1.205 1.268 0.063
O3 Ozone rOO 1.278 1.341 0.063
AlH2 aluminum dihydride rAlH 1.590 1.527 -0.063
CF2 Difluoromethylene rCF 1.297 1.360 0.062
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.088 0.062
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.557 0.062
CF2 Difluoromethylene rCF 1.297 1.359 0.062
C3F8 perfluoropropane rCF 1.330 1.392 0.062
NO- nitric oxide anion rNO 1.258 1.320 0.062
C3H4N2 1H-Pyrazole rNN 1.351 1.413 0.062
CH2CHOH ethenol rOH 0.960 1.022 0.062
HCNO fulminic acid rHC 1.027 1.088 0.061
CH2CHCl Ethene, chloro- rCCl 1.726 1.787 0.061
HOCO+ Hydrocarboxyl cation rHO 0.977 1.038 0.061
CF2O Carbonic difluoride rCF 1.312 1.373 0.061
CH3COF Acetyl fluoride rCO 1.181 1.242 0.061
C3H8O2 1,3-Propanediol rCO 1.410 1.471 0.061
C3H7N Cyclopropylamine rCN 1.428 1.489 0.061
GeCl Germanium monochloride rClGe 2.164 2.103 -0.061
CF3 Trifluoromethyl radical rCF 1.318 1.379 0.061
HNCO Isocyanic acid rNH 0.995 1.055 0.061
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.864 0.061
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.789 0.061
FCN Cyanogen fluoride rCF 1.262 1.322 0.060
HCO Formyl radical rCH 1.080 1.140 0.060
AsH Arsenic monohydride rHAs 1.535 1.474 -0.060
AsH Arsenic monohydride rHAs 1.535 1.474 -0.060
C2F4 Tetrafluoroethylene rCC 1.311 1.371 0.060
SiCl Clorosilylidyne rSiCl 2.061 2.121 0.060
CO2 Carbon dioxide rCO 1.162 1.222 0.060
C2Cl4 Tetrachloroethylene rCCl 1.718 1.778 0.060
C6H5NO2 Nitrobenzene rCN 1.486 1.546 0.060
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.849 0.059
HFCO formyl fluoride rCO 1.181 1.240 0.059
CF3Br Bromotrifluoromethane rCF 1.327 1.385 0.059
NO- nitric oxide anion rNO 1.258 1.317 0.059
HClO4 perchloric acid rHO 0.980 1.039 0.059
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.398 0.058
CHClCCl2 Trichloroethylene rCCl 1.714 1.772 0.058
C4H5NO 3-Methylisoxazole rCN 1.310 1.368 0.058
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.775 0.058
AlH aluminum monohydride rAlH 1.648 1.590 -0.057
HOCO+ Hydrocarboxyl cation rCO 1.140 1.197 0.057
NH2OH hydroxylamine rNH 1.016 1.073 0.057
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.399 0.057
CH Methylidyne rCH 1.120 1.177 0.057
BN boron nitride rBN 1.325 1.268 -0.057
C2H2O4 Oxalic Acid rCO 1.205 1.262 0.057
SF Monosulfur monofluoride rSF 1.599 1.656 0.056
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.836 0.056
CO Carbon monoxide rCO 1.128 1.184 0.056
SiH2Cl2 dichlorosilane rSiCl 2.033 2.088 0.055
BN boron nitride rBN 1.325 1.270 -0.055
C4H10O Methyl propyl ether rCO 1.408 1.463 0.055
H2NCH2COOH Glycine rCO 1.357 1.412 0.055
OCS Carbonyl sulfide rCO 1.160 1.215 0.055
C2H3N3 1H-1,2,4-Triazole rNH 0.990 1.045 0.055
CF3COOH trifluoroacetic acid rCO 1.353 1.408 0.055
C6H10O cyclohexanone rCC 1.503 1.558 0.055
C4H4N2 1,3-Diazine rCN 1.328 1.383 0.055
C4H2O3 Maleic Anhydride rCO 1.386 1.441 0.055
HNCO Isocyanic acid rCN 1.214 1.269 0.055
C3H3NO Isoxazole rCN 1.309 1.364 0.055
HF+ hydrogen fluoride cation rHF 1.014 1.069 0.054
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.789 0.054
C2H5N Aziridine rNH 1.016 1.070 0.054
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.486 0.054
HNCO Isocyanic acid rCO 1.164 1.218 0.054
CH3COOH Acetic acid rCO 1.361 1.415 0.054
ClS2 Sulfur chloride rSS 1.906 1.960 0.054
NO3 Nitrogen trioxide rNO 1.238 1.291 0.053
LiO lithium oxide rLiO 1.688 1.635 -0.053
C4H5NO Isoxazole, 5-methyl- rCN 1.310 1.363 0.053
Li2O dilithium oxide rLiO 1.606 1.553 -0.053
PF phosphorus monofluoride rPF 1.593 1.645 0.053
CH2CO Ketene rCO 1.162 1.215 0.053
HCOOH Formic acid rOH 0.972 1.025 0.053
N2H4 Hydrazine rNH 1.016 1.069 0.053
CH2NH Methanimine rNH 1.023 1.076 0.053
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.829 0.053
CH3CH2OH Ethanol rOH 0.971 1.023 0.052
CF3COOH trifluoroacetic acid rCO 1.192 1.244 0.052
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.472 0.052
CH3COF Acetyl fluoride rCC 1.503 1.555 0.052
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.090 0.052
C2H5F fluoroethane rCC 1.505 1.557 0.052
OCSe Carbonyl selenide rCSe 1.709 1.658 -0.051
C4H10O2 Ethane, 1,2-dimethoxy- rCC 1.504 1.555 0.051
SiH3F monofluorosilane rSiF 1.595 1.645 0.051
C4H10O Ethoxy ethane rCO 1.411 1.462 0.051
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.850 0.051
H2NCH2COOH Glycine rOH 0.974 1.025 0.051
NH2CONH2 Urea rNH 0.998 1.048 0.051
NH2CONH2 Urea rNH 0.998 1.048 0.051
HPO HPO rPO 1.512 1.563 0.051
N(CH3)3 Trimethylamine rCN 1.451 1.501 0.050
C2F4 Tetrafluoroethylene rCF 1.319 1.369 0.050
C2HF3 Trifluoroethylene rCF 1.316 1.366 0.050
F3NO Nitrogen trifluoride oxide rNF 1.431 1.481 0.050
C4H5NO 3-Methylisoxazole rCO 1.342 1.392 0.050
OCSe Carbonyl selenide rCO 1.159 1.209 0.050
CH3COCH2CH3 2-Butanone rCC 1.512 1.562 0.050
422 molecules.