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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 SVWN/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.328 -107.172
HClO4 perchloric acid rHO 0.980 3.307 2.327
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.457 1.925
C4H8S Thiophene, tetrahydro- rCC 1.532 3.309 1.777
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.489 1.374
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.435 1.318
C3H8O2 Propylene glycol rCO 1.420 2.675 1.255
H2ONH3 Water Ammonia Dimer rNH 2.983 1.768 -1.215
C3H8O2 Propylene glycol rCC 1.540 2.589 1.049
CH3CH2SH ethanethiol rCH 1.095 1.888 0.793
CH3CH2SH ethanethiol rCH 1.095 1.884 0.789
C4H8S Thiophene, tetrahydro- rCH 1.117 1.897 0.780
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.169 0.723
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.168 0.676
Ar2 Argon dimer rArAr 3.758 3.202 -0.556
Mg2 Magnesium diatomic rMgMg 3.891 3.347 -0.543
Mg2 Magnesium diatomic rMgMg 3.891 3.347 -0.543
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
C3H8O2 Propylene glycol rOH 1.000 1.506 0.506
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.513 0.424
CH3CH2SH ethanethiol rCH 1.089 1.510 0.421
CH3CH2SH ethanethiol rCH 1.092 1.513 0.421
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.467 0.419
CH3CH2SH ethanethiol rCH 1.092 1.510 0.418
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.503 0.411
C4H6O2 2,3-Butanedione rCH 1.114 1.523 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
GaP Gallium monophosphide rPGa 2.110 2.489 0.379
GaP Gallium monophosphide rPGa 2.110 2.489 0.379
GaP Gallium monophosphide rPGa 2.110 2.489 0.379
GaP Gallium monophosphide rPGa 2.110 2.489 0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.480 0.369
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
CH3CH2SH ethanethiol rCC 1.528 1.888 0.360
CH3CH2SH ethanethiol rCC 1.528 1.884 0.356
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.050 -0.350
ONNO NO dimer rNN 2.236 1.889 -0.347
NH3NH3 Ammonia Dimer rCC 1.389 1.043 -0.346
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.431 0.344
C3H3NO Oxazole rCH 1.075 1.406 0.331
C4H8S Thiophene, tetrahydro- rCS 1.835 2.161 0.326
C4H8O2 1,3-Dioxane rCH 1.095 1.413 0.318
CuH Copper monohydride rHCu 1.463 1.774 0.311
CH3CH2SH ethanethiol rCS 1.820 1.510 -0.310
CH3CH2SH ethanethiol rCS 1.820 1.513 -0.307
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.344 0.304
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.324 0.293
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.504 -0.292
C4H8O2 Ethyl acetate rCO 1.203 1.493 0.290
AlP Aluminum monophosphide rAlP 2.400 2.115 -0.285
AlP Aluminum monophosphide rAlP 2.400 2.115 -0.285
AlP Aluminum monophosphide rAlP 2.400 2.115 -0.285
CuCl Copper monochloride rCuCl 2.051 2.327 0.275
SOCl2 thionyl chloride rSCl 2.076 2.346 0.270
HClO4 perchloric acid rOCl 1.414 1.680 0.266
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.336 0.260
Cl2+ chlorine diatomic cation rClCl 1.892 2.150 0.259
HClO4 perchloric acid rOCl 1.641 1.893 0.252
ClS2 Sulfur chloride rSCl 2.071 2.321 0.250
GaP Gallium monophosphide rPGa 2.240 2.489 0.249
GaP Gallium monophosphide rPGa 2.240 2.489 0.249
GaP Gallium monophosphide rPGa 2.240 2.489 0.249
GaP Gallium monophosphide rPGa 2.240 2.489 0.249
ClF3 Chlorine trifluoride rFCl 1.597 1.840 0.243
ClF3 Chlorine trifluoride rFCl 1.597 1.840 0.243
GaP Gallium monophosphide rPGa 2.250 2.489 0.239
GaP Gallium monophosphide rPGa 2.250 2.489 0.239
GaP Gallium monophosphide rPGa 2.250 2.489 0.239
GaP Gallium monophosphide rPGa 2.250 2.489 0.239
SSO Disulfur monoxide rSS 1.884 2.122 0.237
S2Cl2 Disulfur dichloride rSCl 2.057 2.292 0.235
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
ClFO3 Perchloryl fluoride rFCl 1.598 1.826 0.228
HClO4 perchloric acid rOCl 1.404 1.631 0.227
OClO Chlorine dioxide rClO 1.470 1.696 0.226
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.828 0.225
ClFO3 Perchloryl fluoride rClO 1.400 1.621 0.221
Cl2 Chlorine diatomic rClCl 1.988 2.206 0.218
Cl2 Chlorine diatomic rClCl 1.988 2.206 0.218
C3H7SH 1-Propanethiol rSH 1.336 1.124 -0.212
SCl2 Sulfur dichloride rSCl 2.014 2.225 0.211
SCl2 Sulfur dichloride rSCl 2.014 2.225 0.211
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.616 0.211
SCl sulfur monochloride rSCl 1.975 2.186 0.211
SCl sulfur monochloride rSCl 1.975 2.186 0.211
SCl sulfur monochloride rSCl 1.975 2.186 0.211
B2 Boron diatomic rBB 1.590 1.381 -0.209
HClO4 perchloric acid rOCl 1.414 1.623 0.209
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
CaCl calcium monochloride rClCa 2.437 2.643 0.206
P4 Phosphorus tetramer rPP 2.210 2.416 0.206
H2S2 Disulfane rSS 2.056 2.259 0.203
H2S2 Disulfane rSS 2.056 2.259 0.203
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.239 0.201
Cl3PO Phosphoryl chloride rPCl 1.989 2.190 0.201
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.197
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.197
GaP Gallium monophosphide rPGa 2.450 2.256 -0.194
GaP Gallium monophosphide rPGa 2.450 2.256 -0.194
GaP Gallium monophosphide rPGa 2.450 2.256 -0.194
GaP Gallium monophosphide rPGa 2.450 2.256 -0.194
S8 Octasulfur rSS 2.059 2.244 0.185
PCl3 Phosphorus trichloride rPCl 2.043 2.227 0.184
BrCl Bromine monochloride rClBr 2.136 2.320 0.184
S2 Sulfur diatomic rSS 1.889 2.072 0.183
PCl phosphorus chloride rPCl 2.018 2.198 0.180
PCl5 Phosphorus pentachloride rPCl 2.020 2.198 0.178
S2Cl2 Disulfur dichloride rSS 1.931 2.109 0.178
NCl nitrogen monochloride rNCl 1.611 1.785 0.175
CaH Calcium monohydride rHCa 2.003 2.177 0.174
CaH Calcium monohydride rHCa 2.003 2.177 0.174
He2+ helium dimer cation rHeHe 1.081 1.254 0.173
NaK Sodium Potassium rNaK 3.589 3.421 -0.168
ClS2 Sulfur chloride rSS 1.906 2.072 0.166
PCl5 Phosphorus pentachloride rPCl 2.124 2.287 0.163
S2+ sulfur dimer cation rSS 1.825 1.987 0.162
HClO4 perchloric acid rOCl 1.641 1.482 -0.159
Br2 Bromine diatomic rBrBr 2.281 2.439 0.158
PBr3 Phosphorus tribromide rPBr 2.220 2.378 0.158
CCl carbon monochloride rCCl 1.649 1.806 0.157
SO3 Sulfur trioxide rSO 1.418 1.573 0.156
CHF2Cl difluorochloromethane rCCl 1.747 1.903 0.156
CCl2 dichloromethylene rCCl 1.711 1.865 0.154
SO2 Sulfur dioxide rSO 1.432 1.584 0.152
Si2 Silicon diatomic rSiSi 2.246 2.097 -0.149
ClNO2 Nitryl chloride rNCl 1.840 1.989 0.149
C2H6O2S Dimethyl sulfone rSO 1.431 1.580 0.149
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.671 -0.148
SO2F2 Sulfuryl fluoride rFS 1.530 1.677 0.147
NCl nitrogen monochloride rNCl 1.611 1.758 0.147
SSO Disulfur monoxide rSO 1.456 1.603 0.147
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.859 0.146
GaP Gallium monophosphide rPGa 2.110 2.256 0.146
GaP Gallium monophosphide rPGa 2.110 2.256 0.146
GaP Gallium monophosphide rPGa 2.110 2.256 0.146
GaP Gallium monophosphide rPGa 2.110 2.256 0.146
AlP Aluminum monophosphide rAlP 2.260 2.115 -0.145
AlP Aluminum monophosphide rAlP 2.260 2.115 -0.145
AlP Aluminum monophosphide rAlP 2.260 2.115 -0.145
P2H4 H2PPH2 rPP 2.219 2.364 0.145
SeS Selenium monosulfide rSSe 2.037 2.181 0.145
H2SO4 Sulfuric acid rSO 1.574 1.718 0.144
ClF3 Chlorine trifluoride rFCl 1.697 1.840 0.143
ClF3 Chlorine trifluoride rFCl 1.697 1.840 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
ClF3 Chlorine trifluoride rFCl 1.697 1.838 0.142
ClF3 Chlorine trifluoride rFCl 1.697 1.838 0.142
SiCl Clorosilylidyne rSiCl 2.061 2.202 0.140
ClO Monochlorine monoxide rClO 1.596 1.736 0.140
F2SO Thionyl Fluoride rOS 1.413 1.552 0.139
CH3COCl Acetyl Chloride rCCl 1.798 1.937 0.139
H2SO4 Sulfuric acid rSO 1.422 1.561 0.139
SO2F2 Sulfuryl fluoride rOS 1.405 1.544 0.139
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
CH2FCl fluorochloromethane rCCl 1.762 1.897 0.134
Se2 Selenium diatomic rSeSe 2.166 2.299 0.133
SF4 Sulfur tetrafluoride rSF 1.545 1.678 0.133
CHFClBr fluorochlorobromomethane rCCl 1.745 1.877 0.132
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.617 0.132
C5H8O Cyclopentanone rCH 1.095 1.226 0.131
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.669 0.130
SiCl2 Dichlorosilylene rSiCl 2.076 2.205 0.129
SOCl2 thionyl chloride rSO 1.443 1.572 0.129
Se2 Selenium diatomic rSeSe 2.166 2.294 0.128
SO+ sulfur monoxide cation rOS 1.424 1.552 0.128
F2SO Thionyl Fluoride rFS 1.585 1.713 0.127
HOCl hypochlorous acid rClO 1.691 1.818 0.127
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.536 0.127
PS phosphorus sulfide rPS 1.900 2.027 0.127
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.349 0.126
PO- phosphorus monoxide anion rOP 1.540 1.665 0.125
Cl2O Dichlorine monoxide rClO 1.696 1.820 0.125
As4 Arsenic tetramer rAsAs 2.435 2.559 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO2Cl2 Sulfuryl chloride rSO 1.443 1.565 0.122
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.634 0.121
P2+ phosphorus dimer cation rPP 1.986 2.106 0.120
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.872 0.120
AlCl Aluminum monochloride rAlCl 2.130 2.246 0.116
SiH3Cl chlorosilane rSiCl 2.051 2.166 0.115
PO2 Phosphorus dioxide rPO 1.467 1.581 0.114
FO2 Dioxygen monofluoride rOO 1.200 1.313 0.113
CF2Cl2 difluorodichloromethane rCCl 1.744 1.857 0.113
SiH2Cl2 dichlorosilane rSiCl 2.033 2.146 0.113
ClF Chlorine monofluoride rFCl 1.628 1.741 0.113
CO Carbon monoxide rCO 1.128 1.240 0.112
CaF Calcium monofluoride rFCa 1.967 2.079 0.112
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.911 0.112
BrF3 Bromine trifluoride rFBr 1.721 1.832 0.111
PF+ phosphorus monofluoride cation rFP 1.500 1.610 0.110
AsCl3 Arsenous trichloride rClAs 2.166 2.275 0.110
NS Mononitrogen monosulfide rNS 1.497 1.606 0.109
NS Mononitrogen monosulfide rNS 1.497 1.606 0.109
GaO Gallium monoxide rOGa 1.743 1.634 -0.109
PCl phosphorus chloride rPCl 2.018 2.126 0.109
SiHCl3 Trichlorosilane rSiCl 2.020 2.128 0.108
SF2 sulfur difluoride rSF 1.587 1.696 0.108
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.822 -0.108
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.742 -0.107
ClCOClCO Oxalyl chloride rCCl 1.744 1.850 0.106
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.131 0.105
PO Phosphorus monoxide rPO 1.476 1.580 0.104
PO Phosphorus monoxide rPO 1.476 1.580 0.104
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.138 -0.102
C3H8O2 Propylene glycol rCH 1.095 0.995 -0.100
NaOH sodium hydroxide rNaO 1.950 1.851 -0.099
O2 Oxygen diatomic rOO 1.208 1.306 0.099
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.902 0.099
OH- hydroxide anion rOH 0.964 1.062 0.098
Cl3PO Phosphoryl chloride rPO 1.455 1.553 0.098
OH- hydroxide anion rOH 0.964 1.061 0.097
SF6 Sulfur Hexafluoride rSF 1.561 1.658 0.097
CH3NO3 Methyl nitrate rNO 1.402 1.499 0.097
CH3ONO Methyl nitrite rNO 1.398 1.494 0.096
SF5Cl sulfur chloropentafluoride rFS 1.576 1.672 0.096
SF Monosulfur monofluoride rSF 1.599 1.696 0.096
C2H4S Thiirane rCS 1.815 1.911 0.096
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.114 0.095
O2 Oxygen diatomic rOO 1.208 1.302 0.094
CCl2O Phosgene rCCl 1.737 1.831 0.094
BrO Bromine monoxide rOBr 1.718 1.812 0.094
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.487 -0.093
C12H8 biphenylene rCC 1.524 1.431 -0.093
C12H8 biphenylene rCC 1.524 1.431 -0.093
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.451 -0.093
S2 Sulfur diatomic rSS 1.889 1.982 0.093
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.688 0.092
CH3CH2Cl Ethyl chloride rCCl 1.789 1.881 0.092
SiS silicon monosulfide rSiS 1.929 2.021 0.092
GaF Gallium monofluoride rFGa 1.774 1.683 -0.091
C2H6O2S Dimethyl sulfone rCS 1.777 1.868 0.091
F3PO Phosphoryl fluoride rPO 1.436 1.526 0.090
SO Sulfur monoxide rSO 1.481 1.571 0.090
SO Sulfur monoxide rSO 1.481 1.571 0.090
O2+ diatomic oxygen cation rOO 1.116 1.206 0.090
C3H3NO Oxazole rCN 1.395 1.306 -0.090
HClO4 perchloric acid rOCl 1.404 1.494 0.090
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.855 0.089
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.383 -0.089
HPO HPO rPH 1.433 1.522 0.089
FO2 Dioxygen monofluoride rFO 1.649 1.560 -0.089
F3PO Phosphoryl fluoride rFP 1.524 1.612 0.088
FNO3 Fluorine nitrate rNO 1.507 1.595 0.088
O3 Ozone rOO 1.278 1.366 0.088
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.493 0.086
C4H5N (E)-2-Butenenitrile rCC 1.432 1.348 -0.084
SiF+ silicon monofluoride cation rFSi 1.527 1.610 0.084
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.874 0.084
NO- nitric oxide anion rNO 1.258 1.341 0.083
NF3 Nitrogen trifluoride rNF 1.365 1.448 0.083
CHOCHCHCH3 2-Butenal rCO 1.219 1.302 0.083
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.581 0.083
PF3 Phosphorus trifluoride rFP 1.561 1.644 0.083
NO- nitric oxide anion rNO 1.258 1.340 0.082
AlCl3 Aluminum trichloride rAlCl 2.060 2.142 0.082
CH2CHCl Ethene, chloro- rCCl 1.726 1.808 0.082
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.858 0.082
C12H8 biphenylene rCC 1.432 1.513 0.081
C12H8 biphenylene rCC 1.432 1.513 0.081
MgCl magnesium monochloride rMgCl 2.199 2.279 0.080
KBr Potassium Bromide rKBr 2.821 2.901 0.080
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.808 0.080
SF4 Sulfur tetrafluoride rSF 1.646 1.725 0.079
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.814 0.079
CH2BrF Methane, bromofluoro- rCBr 1.915 1.994 0.079
F2+ flourine diatomic cation rFF 1.322 1.401 0.079
PF phosphorus monofluoride rFP 1.593 1.671 0.079
CH3Cl Methyl chloride rCCl 1.785 1.864 0.079
P2 Phosphorus diatomic rPP 1.893 1.972 0.079
P2 Phosphorus diatomic rPP 1.893 1.972 0.078
AlN Aluminum nitride rNAl 1.786 1.708 -0.078
ClNO Nitrosyl chloride rNCl 1.975 2.053 0.078
GeCl Germanium monochloride rClGe 2.164 2.242 0.078
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.894 0.078
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.795 0.077
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.841 0.077
NS+ nitrogen sulfide cation rNS 1.440 1.517 0.077
C3H6S Thietane rCS 1.847 1.924 0.077
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.874 0.076
PF5 Phosphorus pentafluoride rPF 1.534 1.610 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.786 0.076
AlS Aluminum sulfide rAlS 2.029 2.104 0.075
C2Cl2 dichloroacetylene rCCl 1.612 1.687 0.075
HNO3 Nitric acid rNO 1.406 1.481 0.075
HNO2 Nitrous acid rNO 1.442 1.517 0.075
HO2 Hydroperoxy radical rOO 1.331 1.405 0.074
HO2 Hydroperoxy radical rOO 1.331 1.405 0.074
CaOH Calcium monohydroxide rOCa 1.976 2.050 0.074
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.841 0.074
NaF sodium fluoride rNaF 1.926 1.853 -0.073
OH+ hydoxyl cation rHO 1.029 1.101 0.073
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.862 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.876 0.072
HPO HPO rPO 1.512 1.584 0.072
OH+ hydoxyl cation rHO 1.029 1.100 0.071
BrF3 Bromine trifluoride rFBr 1.810 1.881 0.071
O2- oxygen diatomic anion rOO 1.350 1.421 0.071
O2- oxygen diatomic anion rOO 1.350 1.421 0.071
SiO Silicon monoxide rSiO 1.510 1.580 0.071
SO Sulfur monoxide rOS 1.500 1.571 0.071
SO Sulfur monoxide rOS 1.500 1.571 0.071
C4H4S Thiophene rCS 1.714 1.785 0.071
SiF3 Silicon trifluoride radical rFSi 1.565 1.635 0.070
CH3CHNOH Acetaldoxime rCC 1.550 1.481 -0.069
HF+ hydrogen fluoride cation rHF 1.014 1.084 0.069
CH2Cl2 Methylene chloride rCCl 1.772 1.841 0.069
CH3CHNOH Acetaldoxime rCC 1.550 1.481 -0.069
CH3CH2SH ethanethiol rCS 1.820 1.888 0.068
C4H5NO 3-Methylisoxazole rCC 1.427 1.359 -0.068
AlH aluminum monohydride rAlH 1.648 1.716 0.068
CH3CH2SH ethanethiol rSH 1.322 1.390 0.068
CH3CH2SH ethanethiol rSH 1.322 1.390 0.068
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.360 -0.067
CHCl3 Chloroform rCCl 1.762 1.829 0.067
CH3CH2SH ethanethiol rSH 1.322 1.389 0.067
CH3CH2SH ethanethiol rSH 1.322 1.389 0.067
SeO Selenium monoxide rSeO 1.639 1.706 0.067
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.866 0.067
C4F6 perfluorobutadiene rCC 1.488 1.421 -0.067
SeO Selenium monoxide rSeO 1.639 1.706 0.067
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.483 -0.067
BrF Bromine monofluoride rFBr 1.759 1.825 0.067
PN Phosphorus mononitride rPN 1.491 1.557 0.066
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.022 0.066
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.783 0.066
BC boron monocarbide rBC 1.491 1.426 -0.066
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
NF nitrogen fluoride rNF 1.317 1.382 0.065
CH3SCH3 Dimethyl sulfide rCS 1.802 1.867 0.065
KCl Potassium Chloride rKCl 2.667 2.731 0.065
C4H6 1-Methylcyclopropene rCC 1.515 1.580 0.065
N2F2 (Z)-Difluorodiazene rNF 1.384 1.448 0.064
BCl boron monochloride rBCl 1.719 1.784 0.064
CH3CH2SH ethanethiol rCS 1.820 1.884 0.064
CHClCCl2 Trichloroethylene rCCl 1.714 1.778 0.064
HCl+ hydrogen chloride cation rHCl 1.315 1.379 0.064
BrF5 bromine pentafluoride rFBr 1.689 1.752 0.063
HN3 hydrogen azide rNH 0.975 1.038 0.063
CH2O2 Dioxirane rCO 1.388 1.451 0.063
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.867 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
H2O3 Hydrogen trioxide rOO 1.428 1.490 0.062
ArH+ Argon hydride cation rHAr 1.292 1.354 0.062
SiH+ silicon monohydride cation rHSi 1.504 1.566 0.062
AlH+ aluminum monohydride cation rHAl 1.602 1.663 0.062
SeO2 Selenium dioxide rSeO 1.607 1.668 0.061
C4F6 perfluorobutadiene rCC 1.488 1.427 -0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.871 0.061
HOBr Hypobromous acid rBrO 1.834 1.895 0.061
HOBr Hypobromous acid rBrO 1.834 1.895 0.061
F2O Difluorine monoxide rFO 1.405 1.466 0.061
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.482 0.061
AlC Aluminum carbide rCAl 1.955 2.016 0.061
ScF Scandium monofluoride rFSc 1.788 1.727 -0.061
CS carbon monosulfide rCS 1.535 1.596 0.061
SiH Silylidyne rSiH 1.520 1.580 0.060
FO Oxygen monofluoride rFO 1.354 1.414 0.060
C4H5NO 3-Methylisoxazole rCC 1.514 1.453 -0.060
BBr Boron monobromide rBBr 1.888 1.948 0.060
SiH3F monofluorosilane rSiF 1.595 1.655 0.060
PH phosphorus monohydride rHP 1.418 1.478 0.060
PH phosphorus monohydride rHP 1.418 1.478 0.060
H2O2 Hydrogen peroxide rOH 0.950 1.010 0.060
CHClCCl2 Trichloroethylene rCCl 1.720 1.780 0.060
CCl4 Carbon tetrachloride rCCl 1.767 1.826 0.059
CH3SH Methanethiol rCS 1.818 1.877 0.059
CH3SH Methanethiol rCS 1.818 1.877 0.059
CH3SH Methanethiol rSH 1.329 1.388 0.059
CH3SH Methanethiol rSH 1.329 1.388 0.059
C3H7SH 1-Propanethiol rCS 1.820 1.761 -0.059
SiF silicon monofluoride rSiF 1.604 1.663 0.059
B2Cl4 Diboron tetrachloride rBB 1.702 1.643 -0.059
HCO Formyl radical rCH 1.080 1.138 0.058
HBr+ hydrogen bromide cation rHBr 1.448 1.507 0.058
Na2Cl2 Disodium dichloride rNaCl 2.584 2.526 -0.058
NH Imidogen rHN 1.034 1.092 0.058
PH phosphorus monohydride rHP 1.420 1.478 0.058
PH phosphorus monohydride rHP 1.420 1.478 0.058
HF Hydrogen fluoride rHF 0.917 0.974 0.058
HOF Hypofluorous acid rOH 0.960 1.017 0.057
BeCl2 Beryllium chloride rBeCl 1.750 1.807 0.057
DO Hydroxyl-d rDO 0.970 1.027 0.057
PF phosphorus monofluoride rFP 1.593 1.650 0.057
OH Hydroxyl radical rOH 0.970 1.027 0.057
DF Hydrofluoric acid-d rDF 0.917 0.974 0.057
C6H12 (E)-3-methylpent-2-ene rCC 1.551 1.494 -0.057
SiH2 silicon dihydride rSiH 1.514 1.570 0.056
C2H4O Ethylene oxide rCO 1.425 1.481 0.056
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.762 0.056
NH Imidogen rNH 1.036 1.092 0.056
SiH2 silicon dihydride rSiH 1.514 1.570 0.056
PH phosphorus monohydride rPH 1.422 1.478 0.055
PH phosphorus monohydride rPH 1.422 1.478 0.055
LiS Lithium monosulfide rLiS 2.150 2.205 0.055
LiCl lithium chloride rLiCl 2.021 2.076 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
KH Potassium hydride rHK 2.243 2.297 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
HOCl hypochlorous acid rOH 0.964 1.018 0.055
C5H6S Thiophene, 3-methyl- rCS 1.714 1.769 0.055
CaOH Calcium monohydroxide rHO 0.930 0.984 0.054
C2F6 hexafluoroethane rCC 1.560 1.506 -0.054
HOBr Hypobromous acid rOH 0.961 1.015 0.054
HOBr Hypobromous acid rOH 0.961 1.015 0.054
CHClCCl2 Trichloroethylene rCCl 1.712 1.766 0.054
HCCCl Chloroacetylene rCCl 1.637 1.691 0.054
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.349 -0.054
CH3CH2SH ethanethiol rSH 1.336 1.390 0.054
CH3CH2SH ethanethiol rSH 1.336 1.390 0.054
N2H4 Hydrazine rNN 1.446 1.392 -0.054
H2O3 Hydrogen trioxide rOH 0.963 1.017 0.054
C4H5NO 3-Methylisoxazole rNO 1.403 1.349 -0.054
DS Mercapto-d rSD 1.341 1.394 0.053
LiOH lithium hydroxide rLiO 1.582 1.528 -0.053
HNO2 Nitrous acid rOH 0.959 1.012 0.053
HS Mercapto radical rSH 1.341 1.394 0.053
HS Mercapto radical rSH 1.341 1.394 0.053
NH Imidogen rHN 1.034 1.087 0.053
CH3CH2SH ethanethiol rSH 1.336 1.389 0.053
CH3CH2SH ethanethiol rSH 1.336 1.389 0.053
ClCN chlorocyanogen rCCl 1.629 1.682 0.053
PF5 Phosphorus pentafluoride rFP 1.577 1.630 0.053
CH3S thiomethoxy rCS 1.791 1.844 0.053
HNO3 Nitric acid rOH 0.964 1.017 0.053
FNO Nitrosyl fluoride rNO 1.136 1.189 0.053
CH3CHCl2 Ethane, 1,1-dichloro- rCC 1.540 1.487 -0.053
HCl Hydrogen chloride rHCl 1.275 1.327 0.052
DCl Hydrochloric acid-d rDCl 1.275 1.327 0.052
HO2 Hydroperoxy radical rOH 0.971 1.023 0.052
HO2 Hydroperoxy radical rOH 0.971 1.023 0.052
NO3 Nitrogen trioxide rNO 1.238 1.290 0.052
CH3CHNOH Acetaldoxime rNO 1.408 1.460 0.052
CH3CHS Thioacetaldehyde rCS 1.610 1.662 0.052
NH+ imidogen cation rHN 1.070 1.122 0.052
H2S2 Disulfane rSH 1.342 1.393 0.051
H2S2 Disulfane rSH 1.342 1.393 0.051
GaF3 Gallium trifluoride rFGa 1.725 1.674 -0.051
MgS magnesium sulfide rMgS 2.143 2.194 0.051
NH Imidogen rNH 1.036 1.087 0.051
LiH Lithium Hydride rLiH 1.595 1.646 0.051
CH2PH H2CPH rPH 1.420 1.471 0.051
CH2PH H2CPH rPH 1.420 1.471 0.051
MgH+ magnesium monohydride cation rHMg 1.652 1.702 0.051
ScH Scandium monohydride rHSc 1.775 1.725 -0.050
NF2 Difluoroamino radical rNF 1.370 1.420 0.050
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.831 0.050
C4H5NO Isoxazole, 5-methyl- rCC 1.505 1.455 -0.050
H2S Hydrogen sulfide rSH 1.336 1.386 0.050
SiF4 Silicon tetrafluoride rSiF 1.554 1.604 0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
478 molecules.