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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 PBEPBE/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.296 4.868
H2SO4 Sulfuric acid rOH 0.970 3.336 2.366
ClS2 Sulfur chloride rSS 1.906 3.996 2.090
C12H8 biphenylene rCC 1.370 2.913 1.543
C12H8 biphenylene rCC 1.372 2.472 1.100
Al2 Aluminum diatomic rAlAl 2.701 3.194 0.493
C4H6O2 2,3-Butanedione rCH 1.114 1.559 0.445
C4H6O2 2,3-Butanedione rCH 1.114 1.556 0.442
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.550 0.437
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.526 0.434
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
Mg2 Magnesium diatomic rMgMg 3.891 3.492 -0.398
Mg2 Magnesium diatomic rMgMg 3.891 3.492 -0.398
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.390 0.360
C4H8O2 1,3-Dioxane rCH 1.095 1.455 0.360
CuH Copper monohydride rHCu 1.463 1.798 0.335
CuH Copper monohydride rHCu 1.463 1.798 0.335
HClO4 perchloric acid rOCl 1.641 1.966 0.325
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.400 0.324
CuCl Copper monochloride rCuCl 2.051 2.371 0.320
SOCl2 thionyl chloride rSCl 2.076 2.394 0.318
Be2 Beryllium diatomic rBeBe 2.460 2.166 -0.294
Cl2+ chlorine diatomic cation rClCl 1.892 2.179 0.288
S2Cl2 Disulfur dichloride rSCl 2.057 2.329 0.272
SSO Disulfur monoxide rSS 1.884 2.155 0.270
HClO4 perchloric acid rOCl 1.404 1.664 0.260
OClO Chlorine dioxide rClO 1.470 1.728 0.258
Cl2 Chlorine diatomic rClCl 1.988 2.236 0.248
Cl2 Chlorine diatomic rClCl 1.988 2.235 0.247
CaCl calcium monochloride rClCa 2.437 2.683 0.247
SCl2 Sulfur dichloride rSCl 2.014 2.258 0.244
SCl2 Sulfur dichloride rSCl 2.014 2.258 0.244
SCl sulfur monochloride rSCl 1.975 2.219 0.244
SCl sulfur monochloride rSCl 1.975 2.219 0.244
Cl3PO Phosphoryl chloride rPCl 1.989 2.232 0.243
HClO4 perchloric acid rOCl 1.414 1.656 0.242
ClF3 Chlorine trifluoride rFCl 1.597 1.837 0.241
H2S2 HSSH rSS 2.056 2.294 0.238
I2 Iodine diatomic rII 2.665 2.901 0.235
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.272 0.234
P4 Phosphorus tetramer rPP 2.210 2.442 0.232
PCl5 Phosphorus pentachloride rPCl 2.020 2.242 0.222
ClS2 Sulfur chloride rSCl 2.071 2.291 0.220
BrCl Bromine monochloride rClBr 2.136 2.353 0.217
PCl3 Phosphorus trichloride rPCl 2.043 2.260 0.217
ONNO NO dimer rNN 2.236 2.019 -0.217
PCl phosphorus chloride rPCl 2.018 2.232 0.215
S2 Sulfur diatomic rSS 1.889 2.101 0.212
IBr Iodine monobromide rBrI 2.469 2.680 0.211
S2Cl2 Disulfur dichloride rSS 1.931 2.138 0.207
S2 Sulfur diatomic rSS 1.889 2.095 0.206
NCl nitrogen monochloride rNCl 1.611 1.815 0.204
B2 Boron diatomic rBB 1.590 1.387 -0.203
PCl phosphorus chloride rPCl 2.018 2.218 0.200
ClNO2 Nitryl chloride rNCl 1.840 2.038 0.198
PBr3 Phosphorus tribromide rPBr 2.220 2.418 0.197
Br2 Bromine diatomic rBrBr 2.281 2.477 0.196
He2+ helium dimer cation rHeHe 1.081 1.276 0.195
CHF2Cl difluorochloromethane rCCl 1.747 1.939 0.192
CaH Calcium monohydride rHCa 2.003 2.192 0.190
CaH Calcium monohydride rHCa 2.003 2.192 0.190
CCl carbon monochloride rCCl 1.649 1.837 0.188
H2SO4 Sulfuric acid rSO 1.574 1.761 0.187
ClF3 Chlorine trifluoride rFCl 1.697 1.882 0.185
CCl2 dichloromethylene rCCl 1.711 1.895 0.183
S2+ sulfur dimer cation rSS 1.825 2.008 0.183
P2H4 H2PPH2 rPP 2.219 2.401 0.182
CH3COCl Acetyl Chloride rCCl 1.798 1.980 0.182
SO2F2 Sulfuryl fluoride rFS 1.530 1.710 0.180
Al2 Aluminum diatomic rAlAl 2.701 2.524 -0.177
SO3 Sulfur trioxide rSO 1.418 1.594 0.177
NCl nitrogen monochloride rNCl 1.611 1.786 0.176
SeS Selenium monosulfide rSSe 2.037 2.210 0.173
SO2 Sulfur dioxide rSO 1.432 1.605 0.173
SiCl Clorosilylidyne rSiCl 2.061 2.233 0.172
ClO Monochlorine monoxide rClO 1.596 1.766 0.170
ClO Monochlorine monoxide rClO 1.596 1.766 0.170
C2H6O2S Dimethyl sulfone rSO 1.431 1.601 0.170
CH2FCl fluorochloromethane rCCl 1.762 1.931 0.169
Se2 Selenium diatomic rSeSe 2.166 2.335 0.169
SSO Disulfur monoxide rSO 1.456 1.623 0.167
As4 Arsenic tetramer rAsAs 2.435 2.602 0.167
SO Sulfur monoxide rSO 1.481 1.644 0.163
SO Sulfur monoxide rSO 1.481 1.644 0.163
Se2 Selenium diatomic rSeSe 2.166 2.329 0.163
SF4 Sulfur tetrafluoride rSF 1.545 1.707 0.162
SO Sulfur monoxide rSO 1.481 1.642 0.161
SO Sulfur monoxide rSO 1.481 1.642 0.161
SO Sulfur monoxide rSO 1.481 1.642 0.161
SO Sulfur monoxide rSO 1.481 1.642 0.161
F2SO Thionyl Fluoride rFS 1.585 1.746 0.160
SiCl2 Dichlorosilylene rSiCl 2.076 2.236 0.160
HOCl hypochlorous acid rClO 1.691 1.850 0.159
H2SO4 Sulfuric acid rSO 1.422 1.581 0.159
SO2F2 Sulfuryl fluoride rOS 1.405 1.563 0.158
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.957 0.158
F2SO Thionyl Fluoride rOS 1.413 1.570 0.157
CaF Calcuium monofluoride rFCa 1.967 2.124 0.157
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.909 0.157
Cl2O Dichlorine monoxide rClO 1.696 1.850 0.155
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.638 0.153
Ne2 Neon dimer rNeNe 3.100 3.252 0.152
BrF3 Bromine trifluoride rFBr 1.721 1.873 0.152
BrF5 bromine pentafluoride rFBr 1.689 1.839 0.150
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.564 0.150
CuF Copper monofluoride rCuF 1.745 1.596 -0.149
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.930 0.149
PS phosphorus sulfide rPS 1.900 2.048 0.148
CF2Cl2 difluorodichloromethane rCCl 1.744 1.891 0.147
SOCl2 thionyl chloride rSO 1.443 1.589 0.146
PO- phosphorus monoxide anion rOP 1.540 1.686 0.146
KBr Potassium Bromide rKBr 2.821 2.966 0.146
SiH3Cl chlorosilane rSiCl 2.051 2.195 0.144
SO Sulfur monoxide rOS 1.500 1.644 0.144
SO Sulfur monoxide rOS 1.500 1.644 0.144
AlCl Aluminum monochloride rAlCl 2.130 2.274 0.144
SO+ sulfur monoxide cation rOS 1.424 1.567 0.143
SO2Cl2 Sulfuryl chloride rSO 1.443 1.585 0.142
SO Sulfur monoxide rOS 1.500 1.642 0.142
SO Sulfur monoxide rOS 1.500 1.642 0.142
SO Sulfur monoxide rOS 1.500 1.642 0.142
SO Sulfur monoxide rOS 1.500 1.642 0.142
P2+ phosphorus dimer cation rPP 1.986 2.128 0.142
Si2 Silicon diatomic rSiSi 2.246 2.105 -0.141
C2H6O2S Dimethyl sulfone rCS 1.777 1.917 0.140
SiH2Cl2 dichlorosilane rSiCl 2.033 2.173 0.140
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.930 0.140
ClF Chlorine monofluoride rFCl 1.628 1.768 0.140
FO2 Dioxygen monofluoride rOO 1.200 1.337 0.137
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.163 0.137
SiHCl3 Trichlorosilane rSiCl 2.020 2.156 0.136
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.938 0.135
CH3NO3 Methyl nitrate rNO 1.402 1.537 0.135
SF2 sulfur difluoride rSF 1.587 1.722 0.135
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.914 0.134
PO2 Phosphorus dioxide rPO 1.467 1.601 0.134
CH3ONO Methyl nitrite rNO 1.398 1.531 0.133
FNO3 Fluorine nitrate rNO 1.507 1.638 0.131
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.943 0.130
SF6 Sulfur Hexafluoride rSF 1.561 1.691 0.130
BrO Bromine monoxide rOBr 1.718 1.847 0.130
CCl2O Phosgene rCCl 1.737 1.866 0.130
SF5Cl sulfur chloropentafluoride rFS 1.576 1.706 0.130
PF+ phosphorus monofluoride cation rFP 1.500 1.629 0.129
K2 Potassium dimer rKK 3.905 4.032 0.127
CH3CH2Cl Ethyl chloride rCCl 1.789 1.915 0.126
NS Mononitrogen monosulfide rNS 1.497 1.623 0.126
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.533 0.126
KCl Potassium Chloride rKCl 2.667 2.793 0.126
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.145 0.126
C2H4S Thiirane rCS 1.815 1.940 0.125
CO Carbon monoxide rCO 1.128 1.253 0.125
ClNO Nitrosyl chloride rNCl 1.975 2.098 0.123
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.916 0.122
KF Potassium Fluoride rKF 2.171 2.292 0.121
SF Monosulfur monofluoride rSF 1.599 1.720 0.121
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.913 0.120
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.910 0.120
PO Phosphorus monoxide rPO 1.476 1.595 0.120
PO Phosphorus monoxide rPO 1.476 1.595 0.120
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.885 0.119
O2 Oxygen diatomic rOO 1.208 1.327 0.119
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.916 0.118
GeCl Germanium monochloride rClGe 2.164 2.280 0.117
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.892 0.116
PCl5 Phosphorus pentachloride rPCl 2.214 2.330 0.116
CH2Cl chloromethyl radical rCCl 1.691 1.807 0.116
HNO3 Nitric acid rNO 1.406 1.521 0.115
SF4 Sulfur tetrafluoride rSF 1.646 1.760 0.114
O2 Oxygen diatomic rOO 1.208 1.321 0.113
CH2CHCl Ethene, chloro- rCCl 1.726 1.839 0.113
Cl3PO Phosphoryl chloride rPO 1.455 1.568 0.113
NF3 Nitrogen trifluoride rNF 1.365 1.477 0.113
HNO2 Nitrous acid rNO 1.442 1.555 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
O3 Ozone rOO 1.278 1.390 0.112
CH3Cl Methyl chloride rCCl 1.785 1.897 0.112
F3PO Phosphoryl fluoride rPF 1.524 1.635 0.111
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.839 0.111
BrF3 Bromine trifluoride rFBr 1.810 1.920 0.110
SiS silicon monosulfide rSiS 1.929 2.039 0.110
AlCl3 Aluminum trichloride rAlCl 2.060 2.169 0.109
O2+ diatomic oxygen cation rOO 1.116 1.225 0.109
O2+ diatomic oxygen cation rOO 1.116 1.225 0.109
BrF5 bromine pentafluoride rFBr 1.774 1.883 0.109
C6H5Cl chlorobenzene rCCl 1.725 1.834 0.109
CaOH Calcium monohydroxide rOCa 1.976 2.085 0.109
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.872 0.109
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.844 0.109
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.826 0.108
MgCl magnesium monochloride rMgCl 2.199 2.306 0.107
OH- hydroxide anion rOH 0.964 1.071 0.107
F3PO Phosphoryl fluoride rPO 1.436 1.543 0.107
PF3 Phosphorus trifluoride rPF 1.561 1.668 0.107
NO- nitric oxide anion rNO 1.258 1.364 0.106
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.910 0.106
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.921 0.105
C3H3NO Isoxazole rNO 1.399 1.503 0.104
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.869 0.104
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.871 0.104
NO- nitric oxide anion rNO 1.258 1.362 0.104
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.813 0.103
HO2 Hydroperoxy radical rOO 1.331 1.433 0.102
PF phosphorus monofluoride rPF 1.593 1.695 0.102
CH3CH2O Ethoxy radical rCC 1.521 1.419 -0.102
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.920 0.101
PF phosphorus monofluoride rPF 1.593 1.694 0.101
C3H6S Thietane rCS 1.847 1.948 0.101
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.504 0.101
CH3CH2SH ethanethiol rCS 1.820 1.921 0.101
BrF Bromine monofluoride rFBr 1.759 1.859 0.100
C12H8 biphenylene rCC 1.432 1.532 0.100
C3H7SH 1-Propanethiol rCS 1.820 1.920 0.100
PF5 Phosphorus pentafluoride rPF 1.534 1.634 0.100
C4H5NO 3-Methylisoxazole rNO 1.403 1.503 0.100
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.907 0.100
HOBr Hypobromous acid rBrO 1.834 1.932 0.098
HOBr Hypobromous acid rBrO 1.834 1.932 0.098
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.897 0.098
CH2Cl2 Methylene chloride rCCl 1.772 1.871 0.098
AlS Aluminum sulfide rAlS 2.029 2.127 0.098
CH3SCH3 Dimethyl sulfide rCS 1.802 1.899 0.097
C2Cl2 dichloroacetylene rCCl 1.612 1.709 0.097
BBr Boron monobromide rBBr 1.888 1.985 0.097
KH Potassium hydride rHK 2.243 2.339 0.096
P2 Phosphorus diatomic rPP 1.893 1.989 0.096
P2 Phosphorus diatomic rPP 1.893 1.989 0.096
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.900 0.096
CHCl3 Chloroform rCCl 1.762 1.857 0.095
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.906 0.095
C5H6S Thiophene, 3-methyl- rCS 1.714 1.809 0.095
GeCl2 Germanium dichloride rClGe 2.186 2.281 0.095
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.905 0.095
N2F2 (Z)-Difluorodiazene rNF 1.384 1.479 0.095
C4H4S Thiophene rCS 1.714 1.809 0.095
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.810 0.093
BCl boron monochloride rBCl 1.719 1.812 0.093
CHClCCl2 Trichloroethylene rCCl 1.714 1.807 0.093
C2 Carbon diatomic rCC 1.243 1.335 0.092
CH3SH Methanethiol rCS 1.818 1.910 0.092
H2O3 Hydrogen trioxide rOO 1.428 1.520 0.092
C4H8S Thiophene, tetrahydro- rCS 1.835 1.925 0.090
SeO Selenium monoxide rSeO 1.639 1.730 0.090
NS+ nitrogen sulfide cation rNS 1.440 1.530 0.090
CHClCCl2 Trichloroethylene rCCl 1.720 1.810 0.090
CH3S thiomethoxy rCS 1.791 1.880 0.089
NF nitrogen fluoride rNF 1.317 1.406 0.089
SeO Selenium monoxide rSeO 1.639 1.728 0.089
HPO HPO rPO 1.512 1.601 0.089
CCl4 Carbon tetrachloride rCCl 1.767 1.855 0.088
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.509 0.088
CF3Br Bromotrifluoromethane rCBr 1.923 2.010 0.087
HPO HPO rPH 1.433 1.519 0.086
CH3CHNOH Acetaldoxime rNO 1.408 1.494 0.086
CH3OCl methyl hypochlorite rCO 1.389 1.475 0.086
GaCl Gallium monochloride rClGa 2.202 2.287 0.086
F2O Difluorine monoxide rFO 1.405 1.491 0.086
SiO Silicon monoxide rSiO 1.510 1.595 0.085
FO Oxygen monofluoride rFO 1.354 1.439 0.085
F3NO Nitrogen trifluoride oxide rNF 1.431 1.515 0.084
C2H4O Ethylene oxide rCO 1.425 1.508 0.083
CH2O2 Dioxirane rCO 1.388 1.470 0.083
NF nitrogen fluoride rNF 1.317 1.399 0.082
NH2OH hydroxylamine rNO 1.453 1.534 0.081
As2 Arsenic diatomic rAsAs 2.103 2.183 0.080
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
C12H8 biphenylene rCC 1.524 1.444 -0.080
SiF silicon monofluoride rSiF 1.604 1.684 0.080
SiF2 Silicon difluoride rFSi 1.590 1.670 0.080
GaO Gallium monoxide rOGa 1.743 1.664 -0.079
PN Phosphorus mononitride rPN 1.491 1.570 0.079
C3H8O2 1,3-Propanediol rCO 1.410 1.489 0.079
SiH3F monofluorosilane rSiF 1.595 1.674 0.079
MgS magnesium sulfide rMgS 2.143 2.221 0.079
CHClCCl2 Trichloroethylene rCCl 1.712 1.791 0.079
PF5 Phosphorus pentafluoride rPF 1.577 1.656 0.079
C3H6O Propylene oxide rCO 1.436 1.514 0.078
BeCl2 Beryllium chloride rBeCl 1.750 1.827 0.077
NF2 Difluoroamino radical rNF 1.370 1.447 0.077
ClCN chlorocyanogen rCCl 1.629 1.706 0.077
C2Cl4 Tetrachloroethylene rCCl 1.718 1.795 0.077
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.458 0.076
NO2 Nitrogen dioxide rNO 1.193 1.269 0.076
NO3 Nitrogen trioxide rNO 1.238 1.313 0.076
LiCl lithium chloride rLiCl 2.021 2.096 0.076
CS carbon monosulfide rCS 1.535 1.610 0.075
Cu2 Copper dimer rCuCu 2.220 2.295 0.075
C6H5NO2 Nitrobenzene rNO 1.223 1.297 0.074
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.516 0.074
CH2O2 Dioxirane rOO 1.516 1.589 0.073
CH3PH2 Methyl phosphine rCP 1.858 1.931 0.073
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.922 0.073
CH3I methyl iodide rCI 2.136 2.208 0.072
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.508 -0.072
CF2 Difluoromethylene rCF 1.297 1.369 0.071
MgCl2 Magnesium dichloride rMgCl 2.180 2.251 0.071
C3H6O Oxetane rCO 1.446 1.517 0.071
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.294 0.071
H2O2 Hydrogen peroxide rOO 1.475 1.545 0.070
HN3 hydrogen azide rNH 0.975 1.045 0.070
SiF4 Silicon tetrafluoride rSiF 1.554 1.624 0.070
AlH aluminum monohydride rAlH 1.648 1.717 0.070
CF2 Difluoromethylene rCF 1.297 1.367 0.070
N2O3 Dinitrogen trioxide rNO 1.202 1.271 0.069
HF+ hydrogen fluoride cation rHF 1.014 1.083 0.069
OH+ hydoxyl cation rHO 1.029 1.097 0.068
FNO Nitrosyl fluoride rNO 1.136 1.204 0.068
CH3NO3 Methyl nitrate rNO 1.205 1.273 0.068
CSe Carbon monoselenide rCSe 1.676 1.744 0.067
CH3CHS Thioacetaldehyde rCS 1.610 1.677 0.067
OH+ hydoxyl cation rHO 1.029 1.096 0.067
B2 Boron diatomic rBB 1.590 1.657 0.067
CH3Br methyl bromide rCBr 1.934 2.001 0.067
CH3NO2 Methane, nitro- rNO 1.224 1.291 0.067
HNO3 Nitric acid rNO 1.211 1.277 0.066
CF Fluoromethylidyne rCF 1.276 1.342 0.066
CH3CH2SH ethanethiol rSH 1.322 1.388 0.066
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.486 0.066
HNO Nitrosyl hydride rNO 1.209 1.275 0.066
AlN Aluminum nitride rNAl 1.786 1.852 0.066
HCF Fluoromethylene rCF 1.305 1.370 0.065
C2H5N Aziridine rCN 1.475 1.540 0.065
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.865 -0.065
SiN Silicon nitride rSiN 1.575 1.640 0.065
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.866 -0.064
C4H6 1-Methylcyclopropene rCC 1.476 1.540 0.064
AlO Aluminum monoxide rAlO 1.618 1.682 0.064
N2O4 Dinitrogen tetroxide rNO 1.190 1.254 0.064
FNO3 Fluorine nitrate rFO 1.409 1.473 0.064
NaLi lithium sodium rLiNa 2.889 2.952 0.063
HOF Hypofluorous acid rFO 1.442 1.505 0.063
GaF Gallium monofluoride rFGa 1.774 1.711 -0.063
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.495 0.063
NaOH sodium hydroxide rNaO 1.950 1.887 -0.063
H2O2 Hydrogen peroxide rOH 0.950 1.013 0.063
CHBr3 bromoform rCBr 1.924 1.987 0.063
CH2Br2 dibromomethane rCBr 1.925 1.988 0.063
AlH+ aluminum monohydride cation rHAl 1.602 1.664 0.063
HI Hydrogen iodide rHI 1.609 1.671 0.062
C3H3NO Oxazole rCO 1.357 1.420 0.062
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.492 0.062
CH3ONO Methyl nitrite rNO 1.182 1.244 0.062
HF Hydrogen fluoride rHF 0.917 0.978 0.062
BHCl2 Borane, dichloro- rBH 1.130 1.191 0.061
FO2 Dioxygen monofluoride rFO 1.649 1.588 -0.061
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.568 0.061
DF Hydrofluoric acid-d rDF 0.917 0.979 0.061
C2H5Br Ethyl bromide rCBr 1.950 2.011 0.061
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.017 0.061
FNO3 Fluorine nitrate rNO 1.184 1.245 0.061
NO Nitric oxide rNO 1.154 1.214 0.060
SiH Silylidyne rSiH 1.520 1.581 0.060
C3F8 perfluoropropane rCF 1.330 1.390 0.060
CH2 Methylene rCH 1.085 1.145 0.060
CH2 Methylene rCH 1.085 1.145 0.060
CH2 Methylene rCH 1.085 1.145 0.060
CH2 Methylene rCH 1.085 1.145 0.060
N2O3 Dinitrogen trioxide rNO 1.142 1.202 0.060
C4H10O Methyl propyl ether rCO 1.408 1.468 0.060
HOF Hypofluorous acid rOH 0.960 1.020 0.060
PH phosphorus monohydride rHP 1.418 1.478 0.060
C4H8O2 Ethyl acetate rCO 1.345 1.404 0.059
C3H8O2 Methane, dimethoxy- rCO 1.382 1.441 0.059
OH Hydroxyl radical rOH 0.970 1.029 0.059
HNO2 Nitrous acid rNO 1.169 1.228 0.059
DO Hydroxyl-d rDO 0.970 1.029 0.059
PH phosphorus monohydride rHP 1.418 1.477 0.059
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.274 0.059
C3H4N2 1H-Pyrazole rNN 1.351 1.410 0.059
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.229 0.059
AlN Aluminum nitride rNAl 1.786 1.728 -0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
CH3SH Methanethiol rSH 1.329 1.387 0.058
PH phosphorus monohydride rHP 1.420 1.478 0.058
SiH+ silicon monohydride cation rHSi 1.504 1.562 0.058
CaOH Calcium monohydroxide rHO 0.930 0.987 0.057
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.410 0.057
HOCl hypochlorous acid rOH 0.964 1.021 0.057
PH phosphorus monohydride rHP 1.420 1.477 0.057
BeCl beryllium chloride rBeCl 1.797 1.854 0.057
MgH magnesium monohydride rMgH 1.730 1.787 0.057
C4H10O Propane, 2-methoxy- rCO 1.422 1.479 0.057
HNO3 Nitric acid rNO 1.199 1.256 0.057
HOBr Hypobromous acid rOH 0.961 1.018 0.057
HOBr Hypobromous acid rOH 0.961 1.018 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
ONNO NO dimer rNO 1.161 1.218 0.057
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.925 0.057
H2S Hydrogen sulfide rSH 1.328 1.385 0.057
C4H8O Furan, tetrahydro- rCO 1.428 1.485 0.057
N2O4 Dinitrogen tetroxide rNN 1.782 1.839 0.057
SiH2 silicon dihydride rSiH 1.514 1.570 0.056
SiH2 silicon dihydride rSiH 1.514 1.570 0.056
HCl+ hydrogen chloride cation rHCl 1.315 1.371 0.056
HNO2 Nitrous acid rOH 0.959 1.015 0.056
OCS Carbonyl sulfide rCS 1.560 1.616 0.056
MgH+ magnesium monohydride cation rHMg 1.652 1.708 0.056
HBr+ hydrogen bromide cation rHBr 1.448 1.504 0.056
H2CS Thioformaldehyde rCS 1.611 1.667 0.056
CH3OCHO methyl formate rCO 1.437 1.493 0.056
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.478 0.056
H2O3 Hydrogen trioxide rOH 0.963 1.019 0.056
HCF Fluoromethylene rCF 1.305 1.361 0.056
PH phosphorus monohydride rPH 1.422 1.478 0.055
CH3SiH3 methyl silane rSiC 1.869 1.924 0.055
C4H10O Ethoxy ethane rCO 1.411 1.466 0.055
CBr4 Carbon tetrabromide rCBr 1.942 1.997 0.055
F3NO Nitrogen trifluoride oxide rNO 1.158 1.213 0.055
C2H6O2 1,2-Ethanediol rOH 0.950 1.005 0.055
NaBr Sodium Bromide rNaBr 2.502 2.557 0.055
LiBr Lithium Bromide rLiBr 2.170 2.225 0.055
PH phosphorus monohydride rPH 1.422 1.477 0.055
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.467 0.055
HNO3 Nitric acid rOH 0.964 1.018 0.054
N2O3 Dinitrogen trioxide rNN 1.864 1.918 0.054
CH3COF Acetyl fluoride rCF 1.348 1.402 0.054
GeH germylidene rHGe 1.588 1.642 0.054
C2F6 hexafluoroethane rCF 1.320 1.374 0.054
C3O2 Carbon suboxide rCO 1.146 1.200 0.054
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.396 0.054
NH Imidogen rHN 1.034 1.088 0.054
ArH+ Argon hydride cation rHAr 1.292 1.346 0.054
BF Boron monofluoride rBF 1.267 1.320 0.054
F2 Fluorine diatomic rFF 1.412 1.465 0.054
CP Carbon monophosphide rCP 1.562 1.615 0.053
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.469 0.053
NH Imidogen rHN 1.034 1.087 0.053
N2O Nitrous oxide rNO 1.184 1.237 0.053
LiH Lithium Hydride rLiH 1.595 1.648 0.053
C2H3Br vinyl bromide rCBr 1.884 1.937 0.053
CH3OCHO methyl formate rCO 1.334 1.386 0.052
HO2 Hydroperoxy radical rOH 0.971 1.023 0.052
HCS+ Thioformyl cation rCS 1.478 1.531 0.052
C4H8O2 Ethyl acetate rCO 1.345 1.397 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
HBr hydrogen bromide rHBr 1.414 1.467 0.052
CH3CHNOH Acetaldoxime rOH 0.956 1.008 0.052
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.472 0.052
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.357 0.052
NH Imidogen rNH 1.036 1.088 0.052
DS Mercapto-d rSD 1.341 1.392 0.052
CH3NO3 Methyl nitrate rNO 1.208 1.260 0.052
SH Mercapto radical rSH 1.341 1.392 0.051
ClNO Nitrosyl chloride rNO 1.139 1.190 0.051
CH3OH Methyl alcohol rOH 0.956 1.007 0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
C3H7SH 1-Propanethiol rSH 1.336 1.387 0.051
C6H5NH2 aniline rCN 1.431 1.380 -0.051
CF2O Carbonic difluoride rCF 1.312 1.363 0.051
CH3OH Methyl alcohol rOH 0.956 1.007 0.051
AsH3 Arsine rHAs 1.511 1.562 0.051
Si(CH3)4 tetramethylsilane rSiC 1.875 1.926 0.051
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.461 0.051
NH Imidogen rNH 1.036 1.087 0.051
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.378 0.050
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.369 0.050
CF3COOH trifluoroacetic acid rHO 0.960 1.010 0.050
H2O Water rOH 0.958 1.008 0.050
HFCO formyl fluoride rCF 1.338 1.388 0.050
AsN Arsenic mononitride rNAs 1.618 1.669 0.050
C4H5NO 3-Methylisoxazole rCO 1.342 1.392 0.050
HCl Hydrogen chloride rHCl 1.275 1.325 0.050
DCl Hydrochloric acid-d rDCl 1.275 1.325 0.050
465 molecules.