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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 B3PW91/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.313 -107.187
Mg2 Magnesium diatomic rMgMg 3.891 2.704 -1.187
NaK Sodium Potassium rNaK 3.589 2.842 -0.747
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
GaP Gallium monophosphide rPGa 2.450 1.773 -0.677
GaP Gallium monophosphide rPGa 2.450 1.773 -0.677
GaP Gallium monophosphide rPGa 2.450 1.773 -0.677
GaP Gallium monophosphide rPGa 2.450 1.773 -0.677
GaAs Gallium arsenide rGaAs 2.530 1.880 -0.650
C3H6O 2-Propen-1-ol rOH 0.960 1.532 0.572
GaP Gallium monophosphide rPGa 2.450 1.881 -0.569
GaP Gallium monophosphide rPGa 2.450 1.881 -0.569
GaP Gallium monophosphide rPGa 2.450 1.881 -0.569
GaP Gallium monophosphide rPGa 2.450 1.881 -0.569
Ar2 Argon dimer rArAr 3.758 4.277 0.519
AlP Aluminum monophosphide rAlP 2.400 1.921 -0.479
AlP Aluminum monophosphide rAlP 2.400 1.921 -0.479
AlP Aluminum monophosphide rAlP 2.400 1.921 -0.479
GaP Gallium monophosphide rPGa 2.250 1.773 -0.477
GaP Gallium monophosphide rPGa 2.250 1.773 -0.477
GaP Gallium monophosphide rPGa 2.250 1.773 -0.477
GaP Gallium monophosphide rPGa 2.250 1.773 -0.477
C4H6O2 2,3-Butanedione rCH 1.114 1.589 0.475
GaAs Gallium arsenide rGaAs 2.530 2.059 -0.471
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.559 0.468
GaP Gallium monophosphide rPGa 2.240 1.773 -0.467
GaP Gallium monophosphide rPGa 2.240 1.773 -0.467
GaP Gallium monophosphide rPGa 2.240 1.773 -0.467
GaP Gallium monophosphide rPGa 2.240 1.773 -0.467
CH3CH2SH ethanethiol rCH 1.089 1.552 0.463
CH3CH2SH ethanethiol rCH 1.092 1.552 0.460
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.548 0.456
HClO4 perchloric acid rOCl 1.641 2.086 0.445
K2 Potassium dimer rKK 3.905 3.467 -0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.550 0.437
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.105 -0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.528 0.417
NaLi lithium sodium rLiNa 2.889 2.474 -0.415
HClO4 perchloric acid rOCl 1.404 1.793 0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.108 -0.388
HClO4 perchloric acid rOCl 1.414 1.790 0.376
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.461 0.374
C4H8O2 1,3-Dioxane rCH 1.095 1.465 0.370
GaP Gallium monophosphide rPGa 2.250 1.881 -0.369
GaP Gallium monophosphide rPGa 2.250 1.881 -0.369
GaP Gallium monophosphide rPGa 2.250 1.881 -0.369
GaP Gallium monophosphide rPGa 2.250 1.881 -0.369
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
GaP Gallium monophosphide rPGa 2.240 1.881 -0.359
GaP Gallium monophosphide rPGa 2.240 1.881 -0.359
GaP Gallium monophosphide rPGa 2.240 1.881 -0.359
GaP Gallium monophosphide rPGa 2.240 1.881 -0.359
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.763 0.358
C3H3NO Oxazole rCH 1.075 1.431 0.356
NH3NH3 Ammonia Dimer rCC 1.389 1.036 -0.353
C4H8O2 Ethyl acetate rCO 1.203 1.554 0.351
GaF Gallium monofluoride rFGa 1.774 1.433 -0.341
AlP Aluminum monophosphide rAlP 2.260 1.921 -0.339
AlP Aluminum monophosphide rAlP 2.260 1.921 -0.339
AlP Aluminum monophosphide rAlP 2.260 1.921 -0.339
GaP Gallium monophosphide rPGa 2.110 1.773 -0.337
GaP Gallium monophosphide rPGa 2.110 1.773 -0.337
GaP Gallium monophosphide rPGa 2.110 1.773 -0.337
GaP Gallium monophosphide rPGa 2.110 1.773 -0.337
NH3NH3 Ammonia Dimer rCC 1.394 1.059 -0.335
Be2 Beryllium diatomic rBeBe 2.460 2.128 -0.332
NH3NH3 Ammonia Dimer rCC 1.389 1.059 -0.330
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.932 0.329
ClF3 Chlorine trifluoride rFCl 1.597 1.918 0.321
ClF3 Chlorine trifluoride rFCl 1.597 1.918 0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
OClO Chlorine dioxide rClO 1.470 1.790 0.320
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.533 0.308
GaH Gallium monohydride rHGa 1.663 1.356 -0.307
GaCl Gallium monochloride rClGa 2.202 1.900 -0.302
AlP Aluminum monophosphide rAlP 2.220 1.921 -0.299
AlP Aluminum monophosphide rAlP 2.220 1.921 -0.299
AlP Aluminum monophosphide rAlP 2.220 1.921 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
ClF3 Chlorine trifluoride rFCl 1.597 1.875 0.279
ClF3 Chlorine trifluoride rFCl 1.597 1.875 0.279
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.302 0.272
CH3CH2SH ethanethiol rCS 1.820 1.552 -0.268
NaS Sodium sulfide rNaS 2.489 2.234 -0.255
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.549 -0.247
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.549 -0.247
SO2F2 Sulfuryl fluoride rFS 1.530 1.761 0.231
CaF Calcium monofluoride rFCa 1.967 2.197 0.230
GaP Gallium monophosphide rPGa 2.110 1.881 -0.229
GaP Gallium monophosphide rPGa 2.110 1.881 -0.229
GaP Gallium monophosphide rPGa 2.110 1.881 -0.229
GaP Gallium monophosphide rPGa 2.110 1.881 -0.229
ClF3 Chlorine trifluoride rFCl 1.697 1.918 0.221
ClF3 Chlorine trifluoride rFCl 1.697 1.918 0.221
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.757 0.218
NaH sodium hydride rNaH 1.887 1.672 -0.215
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.253 0.213
SO2F2 Sulfuryl fluoride rOS 1.405 1.606 0.201
ScO Scandium monoxide rOSc 1.668 1.867 0.199
SF4 Sulfur tetrafluoride rSF 1.545 1.742 0.197
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.605 0.196
NaBr Sodium Bromide rNaBr 2.502 2.314 -0.188
Cl2+ chlorine diatomic cation rClCl 1.892 2.077 0.185
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.898 0.185
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
He2+ helium dimer cation rHeHe 1.081 1.261 0.181
GeH germylidene rHGe 1.588 1.407 -0.181
NCl nitrogen monochloride rNCl 1.611 1.791 0.180
SOCl2 thionyl chloride rSCl 2.076 2.253 0.177
AlN Aluminum nitride rNAl 1.786 1.612 -0.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.066 -0.174
F2SO Thionyl Fluoride rOS 1.413 1.586 0.173
F2SO Thionyl Fluoride rFS 1.585 1.751 0.166
CHF2Cl difluorochloromethane rCCl 1.747 1.911 0.164
ClF3 Chlorine trifluoride rFCl 1.697 1.859 0.162
ClF3 Chlorine trifluoride rFCl 1.697 1.859 0.162
ClO Monochlorine monoxide rClO 1.596 1.756 0.160
NaF sodium fluoride rNaF 1.926 1.766 -0.160
NCl nitrogen monochloride rNCl 1.611 1.770 0.160
ZnS Zinc sulfide rSZn 2.046 1.889 -0.157
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.750 0.154
SF5Cl sulfur chloropentafluoride rFS 1.576 1.727 0.151
GaCl3 Gallium trichloride rClGa 2.180 2.030 -0.151
C5H8O Cyclopentanone rCH 1.095 1.245 0.150
LiK Lithium Potassium rLiK 3.270 3.120 -0.150
LiCl- lithium chloride anion rLiCl 2.180 2.031 -0.149
CaCl calcium monochloride rClCa 2.437 2.584 0.147
NaCl Sodium Chloride rNaCl 2.361 2.214 -0.146
OH- hydroxide anion rOH 0.964 1.106 0.142
OH- hydroxide anion rOH 0.964 1.106 0.142
CHFClBr fluorochlorobromomethane rCCl 1.745 1.887 0.142
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
GeF Germanium monofluoride rFGe 1.745 1.608 -0.137
CO Carbon monoxide rCO 1.128 1.264 0.136
C2F6 hexafluoroethane rCC 1.560 1.695 0.135
CH3OCl methyl hypochlorite rOCl 1.674 1.807 0.133
SiC silicon monocarbide rCSi 1.722 1.589 -0.133
SiC silicon monocarbide rCSi 1.722 1.589 -0.133
Al2 Aluminum diatomic rAlAl 2.701 2.572 -0.129
BrO Bromine monoxide rOBr 1.718 1.846 0.128
NO+ nitric oxide cation rNO 1.066 1.193 0.127
LiS Lithium monosulfide rLiS 2.150 2.024 -0.125
O2+ diatomic oxygen cation rOO 1.116 1.241 0.125
O2+ diatomic oxygen cation rOO 1.116 1.241 0.125
SeO2 Selenium dioxide rSeO 1.607 1.730 0.123
C3F8 perfluoropropane rCC 1.546 1.668 0.122
SOCl2 thionyl chloride rSO 1.443 1.565 0.122
GeH3CH3 methyl germane rHGe 1.529 1.407 -0.122
Cl2 Chlorine diatomic rClCl 1.988 2.109 0.121
SO+ sulfur monoxide cation rOS 1.424 1.544 0.120
LiF lithium fluoride rLiF 1.564 1.445 -0.119
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.513 0.118
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.513 0.118
FNO2 Nitryl fluoride rNO 1.180 1.298 0.118
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.524 0.117
GaF3 Gallium trifluoride rFGa 1.725 1.608 -0.117
LiBr Lithium Bromide rLiBr 2.170 2.055 -0.115
Ne2+ Neon dimer cation rNeNe 1.765 1.652 -0.113
HCl+ hydrogen chloride cation rHCl 1.315 1.427 0.112
SO Sulfur monoxide rSO 1.481 1.593 0.112
SO Sulfur monoxide rSO 1.481 1.593 0.112
CH2FCl fluorochloromethane rCCl 1.762 1.874 0.112
MgH+ magnesium monohydride cation rHMg 1.652 1.540 -0.112
SCl sulfur monochloride rSCl 1.975 2.086 0.111
SCl sulfur monochloride rSCl 1.975 2.086 0.111
B2 Boron diatomic rBB 1.590 1.482 -0.108
B2 Boron diatomic rBB 1.590 1.482 -0.108
GeF+ Germanium monofluoride cation rFGe 1.665 1.558 -0.107
HN3 hydrogen azide rNH 0.975 1.082 0.107
As2 Arsenic diatomic rAsAs 2.103 1.997 -0.106
ClCOClCO Oxalyl chloride rCCl 1.744 1.849 0.105
BrNO Nitrosyl bromide rNBr 2.140 2.035 -0.105
NH+ imidogen cation rHN 1.070 1.174 0.104
BrNO Nitrosyl bromide rNO 1.146 1.249 0.103
NO2 Nitrogen dioxide rNO 1.193 1.296 0.103
SCl2 Sulfur dichloride rSCl 2.014 2.115 0.101
SCl2 Sulfur dichloride rSCl 2.014 2.115 0.101
N2O3 Dinitrogen trioxide rNO 1.142 1.241 0.099
CHCCH2CH3 1-Butyne rCC 1.457 1.556 0.099
ScH Scandium monohydride rHSc 1.775 1.874 0.099
SO Sulfur monoxide rOS 1.500 1.598 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
BC boron monocarbide rBC 1.491 1.394 -0.098
HOCO+ Hydrocarboxyl cation rCO 1.209 1.305 0.096
C2H4O4 Formic acid dimer rCO 1.217 1.313 0.096
SF4 Sulfur tetrafluoride rSF 1.646 1.742 0.096
C12H8 biphenylene rCC 1.432 1.528 0.096
C12H8 biphenylene rCC 1.432 1.527 0.095
PO- phosphorus monoxide anion rOP 1.540 1.634 0.094
SO Sulfur monoxide rOS 1.500 1.593 0.093
SO Sulfur monoxide rOS 1.500 1.593 0.093
MgOH magnesium hydroxide rOH 0.940 1.033 0.093
N2O3 Dinitrogen trioxide rNO 1.202 1.294 0.092
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.857 0.092
CaOH Calcium monohydroxide rOCa 1.976 2.067 0.091
C6H5NO2 Nitrobenzene rNO 1.223 1.314 0.091
CH3OCl methyl hypochlorite rCO 1.389 1.479 0.090
SiF3 Silicon trifluoride radical rFSi 1.565 1.655 0.090
C2 Carbon diatomic rCC 1.243 1.332 0.089
C2 Carbon diatomic rCC 1.243 1.332 0.089
PF+ phosphorus monofluoride cation rFP 1.500 1.589 0.089
N2O Nitrous oxide rNN 1.128 1.217 0.089
CF3Br Bromotrifluoromethane rCBr 1.923 2.012 0.089
CO+ carbon monoxide cation rCO 1.115 1.204 0.088
CO+ carbon monoxide cation rCO 1.115 1.204 0.088
CO+ carbon monoxide cation rCO 1.115 1.204 0.088
CHONH2 formamide rCN 1.350 1.438 0.088
CF3COOH trifluoroacetic acid rCC 1.546 1.634 0.088
NH2CONH2 Urea rCN 1.378 1.466 0.088
OH+ hydoxyl cation rHO 1.029 1.116 0.087
H2O2 Hydrogen peroxide rOH 0.950 1.037 0.087
OH+ hydoxyl cation rHO 1.029 1.116 0.087
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.301 0.086
CH2Cl chloromethyl radical rCCl 1.691 1.777 0.086
N2O Nitrous oxide rNO 1.184 1.270 0.085
NH2CONH2 Urea rCN 1.378 1.463 0.085
C12H8 biphenylene rCC 1.524 1.439 -0.085
C12H8 biphenylene rCC 1.524 1.439 -0.085
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.041 0.085
ArH+ Argon hydride cation rHAr 1.292 1.377 0.085
NS+ nitrogen sulfide cation rNS 1.440 1.524 0.084
N3 azide radical rNN 1.181 1.265 0.084
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.299 0.084
ScF Scandium monofluoride rFSc 1.788 1.871 0.083
NS Mononitrogen monosulfide rNS 1.497 1.580 0.083
SeO Selenium monoxide rSeO 1.639 1.722 0.083
HN3 hydrogen azide rNN 1.133 1.215 0.082
NO Nitric oxide rNO 1.154 1.236 0.082
MgF2 Magnesium fluoride rFMg 1.770 1.688 -0.082
N2 Nitrogen diatomic rNN 1.098 1.179 0.081
N2 Nitrogen diatomic rNN 1.098 1.179 0.081
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.787 0.081
LiCl lithium chloride rLiCl 2.021 1.940 -0.081
CH2NN diazomethane rNN 1.139 1.219 0.080
Si2 Silicon diatomic rSiSi 2.246 2.166 -0.080
PCl phosphorus chloride rPCl 2.018 2.097 0.080
HCCCl Chloroacetylene rCCl 1.637 1.716 0.079
S2+ sulfur dimer cation rSS 1.825 1.904 0.079
C4H8O2 Ethyl acetate rCO 1.345 1.424 0.079
C3H8O2 Methane, dimethoxy- rCO 1.382 1.460 0.078
SeO Selenium monoxide rSeO 1.639 1.718 0.078
NH Imidogen rHN 1.034 1.112 0.078
NH Imidogen rHN 1.034 1.112 0.078
CaH Calcium monohydride rHCa 2.003 2.080 0.078
CaH Calcium monohydride rHCa 2.003 2.080 0.078
CH2Cl chloromethyl radical rCCl 1.691 1.769 0.078
OH Hydroxyl radical rOH 0.970 1.047 0.077
OH Hydroxyl radical rOH 0.970 1.047 0.077
H2O3 Hydrogen trioxide rOH 0.963 1.040 0.077
O2 Oxygen diatomic rOO 1.208 1.284 0.076
NH Imidogen rNH 1.036 1.112 0.076
HCNO fulminic acid rNO 1.199 1.275 0.076
AlS Aluminum sulfide rAlS 2.029 1.953 -0.076
NH Imidogen rNH 1.036 1.112 0.076
HO2 Hydroperoxy radical rOH 0.971 1.046 0.075
Be2 Beryllium diatomic rBeBe 2.460 2.385 -0.075
C2F6 hexafluoroethane rCF 1.320 1.395 0.075
HF Hydrogen fluoride rHF 0.917 0.991 0.074
N2O3 Dinitrogen trioxide rNO 1.217 1.291 0.074
DF Hydrofluoric acid-d rDF 0.917 0.991 0.074
C2H2O4 Oxalic Acid rCO 1.205 1.279 0.074
CH2O2 Dioxirane rCO 1.388 1.461 0.073
CaOH Calcium monohydroxide rHO 0.930 1.003 0.073
HOBr Hypobromous acid rOH 0.961 1.034 0.073
HOBr Hypobromous acid rOH 0.961 1.034 0.073
CH2NOH formaldoxime rHO 0.956 1.029 0.073
C2H2O4 Oxalic Acid rCO 1.205 1.278 0.073
PO Phosphorus monoxide rPO 1.476 1.548 0.072
GeH3CH3 methyl germane rCGe 1.945 1.873 -0.072
Si2 Silicon diatomic rSiSi 2.246 2.174 -0.072
CH3CHNOH Acetaldoxime rOH 0.956 1.028 0.072
HCNO fulminic acid rNO 1.199 1.271 0.072
HCNO fulminic acid rNO 1.199 1.271 0.072
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.097 0.071
O2 Oxygen diatomic rOO 1.208 1.278 0.071
AsN Arsenic mononitride rNAs 1.618 1.548 -0.070
CF3COOH trifluoroacetic acid rCF 1.325 1.395 0.070
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.388 0.069
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.388 0.069
TiH Titanium monohydride rHTi 1.785 1.715 -0.069
CH3OH Methyl alcohol rOH 0.956 1.025 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
CH3CH2O Ethoxy radical rCC 1.521 1.453 -0.068
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.563 0.068
N2H2 trans-diazine rNN 1.252 1.319 0.068
N2H2 trans-diazine rNN 1.252 1.319 0.068
CF2 Difluoromethylene rCF 1.297 1.365 0.068
CF3COOH trifluoroacetic acid rHO 0.960 1.027 0.067
C3H8O2 1,3-Propanediol rCO 1.410 1.476 0.066
NO- nitric oxide anion rNO 1.258 1.324 0.066
CF2 Difluoromethylene rCF 1.297 1.363 0.066
H2O Water rOH 0.958 1.023 0.066
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.793 0.065
C3F8 perfluoropropane rCF 1.330 1.395 0.065
NH2 Amino radical rNH 1.024 1.089 0.065
HCl Hydrogen chloride rHCl 1.275 1.339 0.065
N2H2 trans-diazine rNH 1.028 1.093 0.065
N2H2 trans-diazine rNH 1.028 1.093 0.065
CHONH2 formamide rCN 1.350 1.415 0.065
C6H5NO2 Nitrobenzene rCN 1.486 1.550 0.064
LiH Lithium Hydride rLiH 1.595 1.531 -0.064
LiH Lithium Hydride rLiH 1.595 1.531 -0.064
CF3 Trifluoromethyl radical rCF 1.318 1.382 0.064
HOCO+ Hydrocarboxyl cation rHO 0.977 1.041 0.064
VO Vanadium monoxide rVO 1.589 1.525 -0.064
C4H2O3 Maleic Anhydride rCO 1.386 1.450 0.064
HCNO fulminic acid rHC 1.027 1.091 0.064
HCNO fulminic acid rHC 1.027 1.091 0.064
CH2CHOH ethenol rOH 0.960 1.023 0.063
SF Monosulfur monofluoride rSF 1.599 1.662 0.063
FCN Cyanogen fluoride rCF 1.262 1.325 0.063
NO- nitric oxide anion rNO 1.258 1.321 0.063
CF3Br Bromotrifluoromethane rCF 1.327 1.389 0.062
CO2 Carbon dioxide rCO 1.162 1.224 0.062
HOCO+ Hydrocarboxyl cation rCO 1.140 1.202 0.062
HClO4 perchloric acid rHO 0.980 1.042 0.062
SiP Silicon monophosphide rSiP 2.078 2.016 -0.062
SiP Silicon monophosphide rSiP 2.078 2.016 -0.062
SiH2 silicon dihydride rSiH 1.514 1.452 -0.062
HFCO formyl fluoride rCO 1.181 1.243 0.062
SiH2Cl2 dichlorosilane rSiCl 2.033 2.095 0.062
HCO Formyl radical rCH 1.080 1.141 0.061
AsH Arsenic monohydride rHAs 1.535 1.475 -0.059
FCO Carbonyl fluoride rCO 1.180 1.239 0.059
CF3COOH trifluoroacetic acid rCO 1.353 1.412 0.059
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.794 0.059
HOBr Hypobromous acid rBrO 1.834 1.893 0.059
HOBr Hypobromous acid rBrO 1.834 1.893 0.059
S2 Sulfur diatomic rSS 1.889 1.948 0.059
AsH Arsenic monohydride rHAs 1.535 1.476 -0.059
CO Carbon monoxide rCO 1.128 1.187 0.058
GeCl Germanium monochloride rClGe 2.164 2.106 -0.058
HNCNH diiminomethane rHN 1.007 1.065 0.058
BH Boron monohydride rBH 1.232 1.175 -0.057
NO3 Nitrogen trioxide rNO 1.238 1.294 0.057
C2H5F fluoroethane rCC 1.505 1.561 0.056
TiCl Titanium Monochloride rClTi 2.265 2.209 -0.056
H2S2 Disulfane rSS 2.056 2.112 0.056
CF3COOH trifluoroacetic acid rCO 1.192 1.247 0.055
CH3COCH2CH3 2-Butanone rCC 1.512 1.567 0.055
HF+ hydrogen fluoride cation rHF 1.014 1.069 0.054
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.830 0.054
AsCl3 Arsenous trichloride rClAs 2.166 2.220 0.054
C4H2O3 Maleic Anhydride rCO 1.192 1.246 0.054
HCONHCH3 N-methylformamide rCN 1.366 1.420 0.054
HCONHCH3 N-methylformamide rCN 1.366 1.420 0.054
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
S2 Sulfur diatomic rSS 1.889 1.943 0.054
HCNO fulminic acid rCN 1.168 1.222 0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
HCNO fulminic acid rCN 1.168 1.222 0.054
PF phosphorus monofluoride rFP 1.593 1.646 0.053
ClCOClCO Oxalyl chloride rCC 1.534 1.587 0.053
OCSe Carbonyl selenide rCO 1.159 1.212 0.053
C2HF3 Trifluoroethylene rCF 1.316 1.369 0.053
As4 Arsenic tetramer rAsAs 2.435 2.382 -0.053
Li2O dilithium oxide rLiO 1.606 1.553 -0.053
CH3COCH2CH3 2-Butanone rCC 1.507 1.560 0.053
NH2CONH2 Urea rNH 0.998 1.050 0.052
CH3CHNOH Acetaldoxime rCN 1.276 1.328 0.052
NH2CN cyanamide rNH 1.001 1.053 0.052
SiH4 Silane rSiH 1.480 1.428 -0.052
HBr+ hydrogen bromide cation rHBr 1.448 1.500 0.051
NH2CONH2 Urea rNH 0.998 1.049 0.051
C2N2 Cyanogen rCN 1.154 1.205 0.051
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.481 0.051
NH2CONH2 Urea rCN 1.378 1.429 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.399 0.050
382 molecules.