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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 wB97X-D/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.247 3.162
C4H6 1-Methylcyclopropene rCH 1.087 3.473 2.386
C4H6 1-Methylcyclopropene rCC 1.476 2.274 0.798
S4 Sulfur tetramer rSS 2.155 2.950 0.795
C4H6 1-Methylcyclopropene rCH 1.087 1.835 0.748
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3SO2NH2 methanesulfonamide rCN 1.207 1.930 0.724
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
C4H6 1-Methylcyclopropene rCH 1.098 1.791 0.693
C4H6 1-Methylcyclopropene rCH 1.098 1.781 0.683
GaAs Gallium arsenide rGaAs 2.530 1.998 -0.532
ONNO NO dimer rNN 2.236 1.739 -0.497
C2H4F2 1,2-difluoroethane rCH 1.093 1.588 0.495
GaAs Gallium arsenide rGaAs 2.530 2.039 -0.491
C2H4F2 1,2-difluoroethane rCH 1.093 1.584 0.491
GaP Gallium monophosphide rPGa 2.450 1.976 -0.474
GaP Gallium monophosphide rPGa 2.450 1.976 -0.474
GaP Gallium monophosphide rPGa 2.450 1.976 -0.474
GaP Gallium monophosphide rPGa 2.450 1.976 -0.474
CH3CH2SH ethanethiol rCH 1.089 1.553 0.464
CH3CH2SH ethanethiol rCH 1.092 1.553 0.461
CH3CH2SH ethanethiol rCH 1.089 1.550 0.461
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
CH3CH2SH ethanethiol rCH 1.092 1.550 0.458
C4H6 1-Methylcyclopropene rCH 1.070 1.520 0.450
NaLi lithium sodium rLiNa 2.889 2.456 -0.433
C4H10O Methyl propyl ether rCC 1.530 1.099 -0.431
CH2CHCH2F Allyl Fluoride rHC 1.130 1.546 0.416
C4H6 1-Methylcyclopropene rCC 1.515 1.101 -0.414
CH2CHCH2F Allyl Fluoride rHC 1.130 1.544 0.414
ZnCN Zinc monocyanide rCZn 1.950 1.571 -0.378
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.773 0.368
Si2H2 disilyne rSiSi 2.215 1.848 -0.368
C4H10O Methyl propyl ether rCH 1.099 1.459 0.360
S4 Sulfur tetramer rSS 2.155 2.513 0.358
C3H3NO Isoxazole rCH 1.075 1.433 0.358
NH3BF3 Amminetrifluoroboron rBN 1.673 2.027 0.354
GaF Gallium monofluoride rFGa 1.774 1.434 -0.341
OClO Chlorine dioxide rClO 1.470 1.785 0.315
C2H2+ acetylene cation rCH 1.077 1.392 0.315
CaO Calcium monoxide rOCa 1.822 2.135 0.313
GaBr Gallium monobromide rGaBr 2.352 2.043 -0.310
GaH Gallium monohydride rGaH 1.663 1.354 -0.309
ClF3 Chlorine trifluoride rFCl 1.597 1.904 0.307
ClF3 Chlorine trifluoride rFCl 1.597 1.904 0.307
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.908 0.305
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
GaCl Gallium monochloride rClGa 2.202 1.912 -0.290
ClF3 Chlorine trifluoride rFCl 1.597 1.872 0.275
ClF3 Chlorine trifluoride rFCl 1.597 1.872 0.275
GaP Gallium monophosphide rPGa 2.250 1.976 -0.274
GaP Gallium monophosphide rPGa 2.250 1.976 -0.274
GaP Gallium monophosphide rPGa 2.250 1.976 -0.274
GaP Gallium monophosphide rPGa 2.250 1.976 -0.274
XeF4 Xenon tetrafluoride rFXe 1.935 2.206 0.271
CH3CH2SH ethanethiol rCS 1.820 1.550 -0.270
CH3CH2SH ethanethiol rCS 1.820 1.553 -0.267
GaP Gallium monophosphide rPGa 2.240 1.976 -0.264
GaP Gallium monophosphide rPGa 2.240 1.976 -0.264
GaP Gallium monophosphide rPGa 2.240 1.976 -0.264
GaP Gallium monophosphide rPGa 2.240 1.976 -0.264
GaP Gallium monophosphide rPGa 2.250 1.990 -0.260
GaP Gallium monophosphide rPGa 2.250 1.990 -0.260
GaP Gallium monophosphide rPGa 2.250 1.990 -0.260
GaP Gallium monophosphide rPGa 2.250 1.990 -0.260
GaP Gallium monophosphide rPGa 2.240 1.990 -0.250
GaP Gallium monophosphide rPGa 2.240 1.990 -0.250
GaP Gallium monophosphide rPGa 2.240 1.990 -0.250
GaP Gallium monophosphide rPGa 2.240 1.990 -0.250
S4 Sulfur tetramer rSS 1.898 2.144 0.246
Si2H2 disilyne rSiH 1.668 1.426 -0.242
XeF2 Xenon difluoride rFXe 1.974 2.215 0.241
Si2H2 disilyne rSiSi 2.215 1.977 -0.238
Si2H2 disilyne rSiSi 2.215 1.998 -0.217
C4H6 1-Methylcyclopropene rCC 1.300 1.515 0.215
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.751 0.212
Si2H2 disilyne rSiH 1.668 1.457 -0.211
ClF3 Chlorine trifluoride rFCl 1.697 1.904 0.207
ClF3 Chlorine trifluoride rFCl 1.697 1.904 0.207
S3 Sulfur trimer rSS 1.917 2.120 0.203
Si2H2 disilyne rSiH 1.668 1.870 0.202
SO3 Sulfur trioxide rSO 1.418 1.618 0.200
CaC Calcium monocarbide rCCa 2.302 2.500 0.199
C2H6O2S Dimethyl sulfone rSO 1.431 1.624 0.193
SF4 Sulfur tetrafluoride rSF 1.545 1.735 0.190
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.598 0.189
GaO Gallium monoxide rOGa 1.743 1.556 -0.187
GeO Germanium monoxide rOGe 1.625 1.441 -0.184
GeO Germanium monoxide rOGe 1.625 1.441 -0.183
GeH germylidene rGeH 1.588 1.405 -0.183
GeH germylidene rGeH 1.588 1.406 -0.182
CFCl chlorofluoromethylene rCCl 1.714 1.893 0.179
NCl nitrogen monochloride rNCl 1.611 1.789 0.178
N2 Nitrogen diatomic rNN 1.098 1.272 0.175
N2 Nitrogen diatomic rNN 1.098 1.272 0.175
Cl2+ chlorine diatomic cation rClCl 1.892 2.065 0.173
IO Iodine monoxide rIO 1.868 2.040 0.173
He2+ helium diatomic cation rHeHe 1.081 1.252 0.171
SO2 Sulfur dioxide rSO 1.432 1.602 0.170
C2H6O2S Dimethyl sulfone rCS 1.777 1.946 0.169
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.877 0.164
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.915 0.163
SF6 Sulfur Hexafluoride rSF 1.561 1.722 0.162
GeS Germanium monosulfide rSGe 2.012 1.851 -0.161
NaI Sodium Iodide rNaI 2.711 2.553 -0.158
HeH+ Helium hydride cation rHHe 0.790 0.947 0.157
GeH2 germylene rGeH 1.588 1.432 -0.157
GeH2 germylene rGeH 1.588 1.432 -0.156
SeF4 Selenium tetrafluoride rFSe 1.682 1.838 0.156
SSO Disulfur monoxide rSO 1.456 1.611 0.155
ClO Monochlorine monoxide rClO 1.596 1.750 0.154
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.749 0.153
Ar2 Argon diatomic rArAr 3.758 3.909 0.151
GaCl3 Gallium trichloride rClGa 2.180 2.029 -0.151
GeSe Germanium monoselenide rGeSe 2.135 1.985 -0.150
Ar2+ Argon diatomic cation rArAr 2.320 2.469 0.149
ClF3 Chlorine trifluoride rFCl 1.697 1.844 0.148
ClF3 Chlorine trifluoride rFCl 1.697 1.844 0.148
GeF Germanium monofluoride rFGe 1.745 1.601 -0.144
KH Potassium hydride rKH 2.243 2.099 -0.144
CF2Cl2 difluorodichloromethane rCCl 1.744 1.885 0.141
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.624 0.139
CaS Calcium sulfide rSCa 2.318 2.455 0.138
OH- hydroxide anion rOH 0.964 1.102 0.138
ClOOCl Dichlorine dioxide rOCl 1.704 1.841 0.136
CHFClBr fluorochlorobromomethane rCCl 1.745 1.879 0.134
GaP Gallium monophosphide rPGa 2.110 1.976 -0.134
GaP Gallium monophosphide rPGa 2.110 1.976 -0.134
GaP Gallium monophosphide rPGa 2.110 1.976 -0.134
GaP Gallium monophosphide rPGa 2.110 1.976 -0.134
CHFClBr fluorochlorobromomethane rCCl 1.745 1.879 0.134
SFCl Sulfur chloride fluoride rSCl 1.994 2.127 0.133
PF5 Phosphorus pentafluoride rPF 1.534 1.666 0.132
FSN Thiazyl fluoride rNS 1.448 1.579 0.131
LiOH lithium hydroxide rLiO 1.582 1.454 -0.128
FNO Nitrosyl fluoride rNO 1.136 1.263 0.127
C2H2+ acetylene cation rCC 1.253 1.378 0.125
OPCl Phosphorus oxychloride rPCl 2.059 2.181 0.122
NO+ nitric oxide cation rNO 1.066 1.188 0.122
GaP Gallium monophosphide rPGa 2.110 1.990 -0.120
GaP Gallium monophosphide rPGa 2.110 1.990 -0.120
GaP Gallium monophosphide rPGa 2.110 1.990 -0.120
GaP Gallium monophosphide rPGa 2.110 1.990 -0.120
BrO Bromine monoxide rOBr 1.718 1.837 0.119
GaF3 Gallium trifluoride rFGa 1.725 1.606 -0.119
LiF lithium fluoride rLiF 1.564 1.447 -0.117
CaBr Calcium monobromide rCaBr 2.594 2.710 0.116
FNO2 Nitryl fluoride rNO 1.180 1.296 0.116
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.818 0.114
GeF+ Germanium monofluoride cation rFGe 1.665 1.552 -0.113
BrO+ Bromine monoxide cation rOBr 1.635 1.748 0.113
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.911 0.112
S2N2 Disulfur dinitride rNS 1.642 1.754 0.112
LiBr Lithium Bromide rLiBr 2.170 2.059 -0.111
SO+ sulfur monoxide cation rOS 1.424 1.534 0.110
SeO2 Selenium dioxide rSeO 1.607 1.716 0.109
NCl3 nitrogen trichloride rNCl 1.754 1.861 0.108
HCl+ hydrogen chloride cation rHCl 1.315 1.422 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
HN3 hydrogen azide rNH 0.975 1.080 0.105
C5H6 Propellane rCC 1.596 1.701 0.105
MgH magnesium monohydride rMgH 1.730 1.625 -0.104
SO Sulfur monoxide rSO 1.481 1.584 0.103
SO Sulfur monoxide rSO 1.481 1.584 0.103
GeH3F monofluorogermane rGeH 1.515 1.413 -0.102
ClF Chlorine monofluoride rFCl 1.628 1.730 0.102
C4H8O2 Ethyl acetate rCO 1.448 1.548 0.100
ClNO Nitrosyl chloride rNO 1.139 1.238 0.099
CH3NO nitrosomethane rCN 1.482 1.581 0.099
NO2 Nitrogen dioxide rNO 1.193 1.292 0.098
C2H3NO Nitrosoethylene rCN 1.439 1.537 0.098
NO2 Nitrogen dioxide rNO 1.193 1.292 0.098
SF2 sulfur difluoride rSF 1.587 1.686 0.098
SSO Disulfur monoxide rSS 1.884 1.982 0.098
ClCOClCO Oxalyl chloride rCCl 1.744 1.842 0.098
LiI Lithium Iodide rLiI 2.392 2.294 -0.098
KOH Potassium hydroxide rOH 0.912 1.009 0.097
HNO3 Nitric acid rNO 1.199 1.295 0.096
PF5 Phosphorus pentafluoride rFP 1.577 1.673 0.096
C2H4F2 1,2-difluoroethane rCC 1.493 1.588 0.095
C2H4F2 1,2-difluoroethane rCC 1.493 1.588 0.095
N2O4 Dinitrogen tetroxide rNO 1.190 1.285 0.095
Si2H2 disilyne rSiSi 2.215 2.122 -0.093
HNO3 Nitric acid rNO 1.211 1.304 0.093
C2H4O4 Formic acid dimer rCO 1.217 1.309 0.092
ONNO NO dimer rNO 1.161 1.253 0.092
C2H4F2 1,2-difluoroethane rCC 1.493 1.584 0.091
C2H4F2 1,2-difluoroethane rCC 1.493 1.584 0.091
HOCl hypochlorous acid rClO 1.697 1.788 0.090
FSN Thiazyl fluoride rFS 1.643 1.733 0.090
SF4 Sulfur tetrafluoride rSF 1.646 1.735 0.089
N2H4 Hydrazine rNN 1.446 1.534 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
NHCl2 dichloroamine rNCl 1.760 1.847 0.087
BClF2 Chlorodifluoroborane rBCl 1.728 1.815 0.087
C2H4F2 1,2-difluoroethane rCC 1.501 1.588 0.087
C2H4F2 1,2-difluoroethane rCC 1.501 1.588 0.087
N2O Nitrous oxide rNO 1.184 1.269 0.085
N2O Nitrous oxide rNO 1.184 1.269 0.085
CH3NO2 Methane, nitro- rNO 1.224 1.309 0.085
CO+ carbon monoxide cation rCO 1.115 1.200 0.085
HNO3 Nitric acid rNO 1.406 1.491 0.085
SiF3 Silicon trifluoride radical rFSi 1.565 1.650 0.085
CH2Cl chloromethyl radical rCCl 1.691 1.775 0.084
CH2Cl chloromethyl radical rCCl 1.691 1.775 0.084
CH2BrCl Methane, bromochloro- rCCl 1.755 1.839 0.084
OH+ hydoxyl cation rOH 1.029 1.112 0.084
SO Sulfur monoxide rOS 1.500 1.584 0.084
SO Sulfur monoxide rOS 1.500 1.584 0.084
H2O2 Hydrogen peroxide rOH 0.950 1.033 0.083
ZnCN Zinc monocyanide rCN 1.142 1.225 0.083
H2O2 Hydrogen peroxide rOH 0.950 1.033 0.083
C2H4F2 1,2-difluoroethane rCC 1.501 1.584 0.083
C2H4F2 1,2-difluoroethane rCC 1.501 1.584 0.083
N2O Nitrous oxide rNN 1.128 1.211 0.083
N2O Nitrous oxide rNN 1.128 1.211 0.083
LiNH2 lithium amide rLiN 1.736 1.653 -0.083
NH2SH Thiohydroxylamine rNS 1.705 1.787 0.082
NH2SH Thiohydroxylamine rNS 1.705 1.787 0.082
HOI Hypoiodous acid rOI 1.994 2.076 0.082
FNO Nitrosyl fluoride rNF 1.512 1.431 -0.081
C3H2O3 vinylene carbonate rCO 1.364 1.445 0.081
HOSH hydrogen thioperoxide rSO 1.662 1.742 0.081
N3 azide radical rNN 1.181 1.261 0.080
H2O2 Hydrogen peroxide rOH 0.950 1.030 0.080
ArH+ Argon hydride cation rArH 1.292 1.372 0.080
TeO Tellurium monoxide rOTe 1.825 1.905 0.080
CH3NO2 Methane, nitro- rCN 1.489 1.569 0.080
HOF Hypofluorous acid rOH 0.960 1.039 0.079
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.785 0.079
SiP Silicon monophosphide rSiP 2.078 1.999 -0.078
Si2H6 disilane rSiSi 2.320 2.242 -0.078
NO Nitric oxide rNO 1.154 1.232 0.078
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.576 0.078
PF2 Phosphorus difluoride rPF 1.579 1.656 0.077
N2 Nitrogen diatomic rNN 1.098 1.175 0.077
N2 Nitrogen diatomic rNN 1.098 1.175 0.077
N2 Nitrogen diatomic rNN 1.098 1.175 0.077
N2 Nitrogen diatomic rNN 1.098 1.175 0.077
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.714 0.077
NHF2 difluoramine rHN 1.026 1.103 0.077
HCNO fulminic acid rNO 1.199 1.276 0.077
TeO2 Tellurium Dioxide rOTe 1.830 1.907 0.077
NS Mononitrogen monosulfide rNS 1.497 1.573 0.076
HN3 hydrogen azide rNN 1.133 1.209 0.076
CH2Cl chloromethyl radical rCCl 1.691 1.766 0.075
CH2Cl chloromethyl radical rCCl 1.691 1.766 0.075
OH Hydroxyl radical rOH 0.970 1.044 0.074
C3F6 hexafluoropropene rCC 1.513 1.587 0.074
C4H8O2 Ethyl acetate rCO 1.345 1.419 0.074
NHCl2 dichloroamine rHN 1.014 1.087 0.073
CaBr2 Calcium dibromide rCaBr 2.616 2.689 0.073
LiCl lithium chloride rLiCl 2.021 1.948 -0.073
HCOOH Formic acid rCO 1.343 1.415 0.072
CCl4 Carbon tetrachloride rCCl 1.767 1.839 0.072
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.392 0.072
CF3Br Bromotrifluoromethane rCBr 1.923 1.995 0.072
HF Hydrogen fluoride rHF 0.917 0.988 0.071
NH2SH Thiohydroxylamine rNS 1.705 1.775 0.070
NH2SH Thiohydroxylamine rNS 1.705 1.775 0.070
CH2NOH formaldoxime rOH 0.956 1.025 0.069
BrCl Bromine monochloride rClBr 2.136 2.205 0.069
CHOOCHO diformyl ether rCO 1.364 1.433 0.069
NF3 Nitrogen trifluoride rNF 1.365 1.434 0.069
CH3CSNH2 Ethanethioamide rCN 1.356 1.425 0.069
NH2SH Thiohydroxylamine rNS 1.719 1.787 0.068
NH2SH Thiohydroxylamine rNS 1.719 1.787 0.068
CH3CHNOH Acetaldoxime rOH 0.956 1.024 0.068
CHF3 Methane, trifluoro- rCF 1.328 1.397 0.068
HNO Nitrosyl hydride rNO 1.209 1.277 0.068
C3O2 Carbon suboxide rCO 1.146 1.214 0.068
S3 Sulfur trimer rSS 1.917 1.985 0.068
HNO3 Nitric acid rOH 0.964 1.032 0.068
O2 Oxygen diatomic rOO 1.208 1.275 0.067
SeO Selenium monoxide rSeO 1.639 1.707 0.067
HOSH hydrogen thioperoxide rOH 0.961 1.027 0.067
CHCl3 Chloroform rCCl 1.762 1.829 0.067
SeF4 Selenium tetrafluoride rFSe 1.771 1.838 0.067
SiHF3 trifluorosilane rSiF 1.563 1.629 0.067
CH2FCH2CH3 1-Fluoropropane rCC 1.501 1.567 0.066
CH2FCH2CH3 1-Fluoropropane rCC 1.501 1.567 0.066
CF2O Carbonic difluoride rCO 1.174 1.240 0.066
CH2CHCH2F Allyl Fluoride rCC 1.480 1.546 0.066
CH2CHCH2F Allyl Fluoride rCC 1.480 1.546 0.066
CBr Carbon monobromide rCBr 1.821 1.887 0.066
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.795 0.066
SFCl Sulfur chloride fluoride rFS 1.606 1.671 0.065
H2COO Dioxymethyl radical rCO 1.272 1.337 0.065
CH3OH Methyl alcohol rOH 0.956 1.021 0.065
HCOOH Formic acid rCO 1.343 1.408 0.065
HCOOH Formic acid rCO 1.343 1.408 0.065
SeCl2 Selenium Dichloride rClSe 2.157 2.221 0.064
CH2CHCH2F Allyl Fluoride rCC 1.480 1.544 0.064
CH2CHCH2F Allyl Fluoride rCC 1.480 1.544 0.064
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.843 0.064
CH3NO nitrosomethane rNO 1.211 1.275 0.064
S4 Sulfur tetramer rSS 1.898 1.962 0.064
As4 Arsenic tetramer rAsAs 2.435 2.372 -0.063
NH2OH hydroxylamine rOH 0.962 1.025 0.063
NH2OH hydroxylamine rOH 0.962 1.025 0.063
NH2 Amino radical rNH 1.024 1.087 0.063
BrF Bromine monofluoride rFBr 1.759 1.822 0.063
OPCl Phosphorus oxychloride rPO 1.462 1.525 0.063
PO Phosphorus monoxide rPO 1.476 1.539 0.063
AsH Arsenic monohydride rAsH 1.535 1.472 -0.063
H2O+ water cation rOH 0.999 1.062 0.063
HOI Hypoiodous acid rOH 0.967 1.030 0.063
SiH2F2 difluorosilane rSiF 1.576 1.638 0.063
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.804 0.062
C2H3NO Nitrosoethylene rNO 1.220 1.282 0.062
H2O Water rOH 0.958 1.020 0.062
CF3Br Bromotrifluoromethane rCF 1.327 1.388 0.062
CF2O Carbonic difluoride rCF 1.312 1.374 0.062
KOH Potassium hydroxide rOK 2.212 2.150 -0.062
CF2 Difluoromethylene rCF 1.297 1.359 0.061
CH2ClI chloroiodomethane rCCl 1.774 1.835 0.061
GeCl Germanium monochloride rClGe 2.164 2.103 -0.061
HNCS Isothiocyanic acid rHN 0.993 1.053 0.060
O3 Ozone rOO 1.278 1.338 0.060
HCl Hydrogen chloride rHCl 1.275 1.335 0.060
N2 Nitrogen diatomic rNN 1.213 1.272 0.060
N2 Nitrogen diatomic rNN 1.213 1.272 0.060
HOCl hypochlorous acid rOH 0.973 1.033 0.059
HCO Formyl radical rCH 1.080 1.139 0.059
CO2 Carbon dioxide rCO 1.162 1.221 0.059
NO- nitric oxide anion rNO 1.258 1.317 0.059
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.058
Li2O dilithium oxide rLiO 1.606 1.548 -0.058
ClCOClCO Oxalyl chloride rCC 1.534 1.592 0.058
CH2CHCH2F Allyl Fluoride rCC 1.488 1.546 0.058
CH2CHCH2F Allyl Fluoride rCC 1.488 1.546 0.058
BH Boron monohydride rBH 1.232 1.175 -0.058
C2H2N2O Furazan rCN 1.303 1.361 0.058
SF Monosulfur monofluoride rSF 1.599 1.656 0.056
NH2OH hydroxylamine rNH 1.016 1.072 0.056
NH2OH hydroxylamine rNH 1.016 1.072 0.056
CH2Cl2 Methylene chloride rCCl 1.767 1.823 0.056
SiH2Cl2 dichlorosilane rSiCl 2.033 2.089 0.056
NH2SH Thiohydroxylamine rNS 1.719 1.775 0.056
NH2SH Thiohydroxylamine rNS 1.719 1.775 0.056
CH2CHCH2F Allyl Fluoride rCC 1.488 1.544 0.056
CH2CHCH2F Allyl Fluoride rCC 1.488 1.544 0.056
HNCNH diiminomethane rNH 1.007 1.063 0.056
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.094 0.056
HSiCl Chlorosilylene rSiCl 2.067 2.122 0.055
HCONHCH3 N-methylformamide rCN 1.366 1.420 0.054
SiH3F monofluorosilane rSiF 1.595 1.649 0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
NH2SH Thiohydroxylamine rHN 1.008 1.062 0.054
NH2SH Thiohydroxylamine rHN 1.008 1.062 0.054
NH2SH Thiohydroxylamine rHN 1.008 1.062 0.054
NH2SH Thiohydroxylamine rHN 1.008 1.062 0.054
C2H2N2O Furazan rNO 1.373 1.426 0.054
CH Methylidyne rCH 1.120 1.173 0.053
HCONHCH3 N-methylformamide rCN 1.366 1.419 0.053
CH2CHCHO Acrolein rCC 1.468 1.521 0.053
CH2CHCHO Acrolein rCC 1.468 1.521 0.053
CHOOCHO diformyl ether rCO 1.184 1.237 0.053
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.851 0.053
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.852 0.053
OCS Carbonyl sulfide rCO 1.160 1.212 0.052
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.377 0.052
OCSe Carbonyl selenide rCSe 1.709 1.657 -0.052
CH2NH Methanimine rNH 1.023 1.075 0.052
N2H4 Hydrazine rNH 1.016 1.068 0.052
CH2CO Ketene rCO 1.162 1.214 0.052
CH2CHCHO Acrolein rCC 1.468 1.519 0.051
CH2CHCHO Acrolein rCC 1.468 1.519 0.051
CH3CHO Acetaldehyde rCC 1.501 1.552 0.051
HF+ hydrogen fluoride cation rHF 1.014 1.066 0.051
NH2SH Thiohydroxylamine rHN 1.008 1.059 0.051
NH2SH Thiohydroxylamine rHN 1.008 1.059 0.051
NH2SH Thiohydroxylamine rHN 1.008 1.059 0.051
NH2SH Thiohydroxylamine rHN 1.008 1.059 0.051
F2CCCF2 tetrafluoroallene rCF 1.320 1.371 0.051
NH2CONH2 Urea rCN 1.378 1.429 0.051
C2H2O4 Oxalic Acid rCO 1.205 1.256 0.051
CH3CH2OH Ethanol rOH 0.971 1.021 0.050
HCOOH Formic acid rOH 0.972 1.022 0.050
HCOOH Formic acid rOH 0.972 1.022 0.050
387 molecules.