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Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.099 -0.431 5 13
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.863 -0.188 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.590 -0.155 1 2
CuH Copper monohydride rCuH 1.463   1.329 -0.134 1 2
LiO lithium oxide rLiO 1.688   1.619 -0.069 1 2
Si2 Silicon diatomic rSiSi 2.246   2.182 -0.064 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.090 -0.040 2 7
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.094 -0.032 3 7
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
HeH+ Helium hydride cation rHHe 0.790   0.769 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.100 -0.015 2 6
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.096 -0.015 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.102 -0.015 1 5
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.013 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.093 -0.012 1 7
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.282 -0.010 1 2
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.092 -0.007 1 6
HS+ sulfur monohydride cation rSH 1.374   1.368 -0.007 1 2
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
NaF sodium fluoride rNaF 1.926 ±0.000 1.920 -0.006 1 2
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.324 -0.005 1 4
C5H6 Propellane rCC 1.525 ±0.002 1.521 -0.004 1 2
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.463 -0.004 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.087 -0.003 1 4
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.114   1.113 -0.001 1 4
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
CH3CH2CHO Propanal rCH 1.115   1.114 -0.001 3 10
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.536 0.000 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.091 0.000 3 9
HCCl Chloromethylene rCH 1.119 ±0.036 1.119 0.000 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 0.000 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.092 0.000 2 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 5
H2CSe Selenoformaldehyde rHC 1.090   1.091 0.001 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.597 0.001 2 5
CH3CH2CH2CH3 Butane rCC 1.531   1.532 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
CH3NC methyl isocyanide rCH 1.094   1.095 0.001 1 4
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
CH3NO nitrosomethane rCH 1.094   1.096 0.002 1 4
CH2CO Ketene rCH 1.083   1.084 0.002 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.002 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.352 0.002 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.031 0.002 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.517 0.002 5 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.093 0.002 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.713 0.002 1 5
C4H8O2 Ethyl acetate rCC 1.508   1.510 0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.220 0.003 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.093 0.003 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.374 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.106 0.004 1 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.099 0.004 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.098 0.004 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.097 0.004 4 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
BeCl beryllium monochloride rBeCl 1.797   1.801 0.004 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.353 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.419 0.004 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
CH3CH2CHO Propanal rCC 1.509   1.513 0.004 2 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.095 0.004 1 2
CH2NN diazomethane rC=N 1.300   1.305 0.005 1 2
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.097 0.005 4 11
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.403 0.005 1 3
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.104 0.005 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.104 0.005 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.090 0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.096 0.005 2 5
CH3NO nitrosomethane rCH 1.092   1.098 0.006 1 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.361 0.006 3 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.350 0.006 2 3
C4H8 cyclobutane rCH 1.093   1.099 0.006 1 5
C2H Ethynyl radical rC#C 1.217   1.222 0.006 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.177 0.006 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
C3H6 Cyclopropane rCH 1.083   1.089 0.006 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.432 0.006 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.979 0.006 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.503 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.088 0.006 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.106 0.006 3 8
NH3BF3 Amminetrifluoroboron rBN 1.673   1.679 0.006 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.482 0.006 5 6
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.516 0.006 2 3
CH2NN diazomethane rCH 1.075   1.082 0.007 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.097 0.007 2 7
HClO4 perchloric acid rOH 0.980   0.987 0.007 3 6
BeO beryllium oxide rBe=O 1.331   1.338 0.007 1 2
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
C2H2 Acetylene rCH 1.063   1.070 0.007 1 3
MgF Magnesium monofluoride rMgF 1.750   1.757 0.007 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.532 0.007 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.099 0.007 3 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.098 0.007 2 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.418 0.007 1 2
C3H4 cyclopropene rCH 1.088   1.096 0.008 1 6
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.365 0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.104 0.008 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.094 0.008 2 7
C5H8 Ethenylcyclopropane rCC 1.475   1.483 0.008 1 2
B2 Boron diatomic rBB 1.590   1.598 0.008 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.337 0.008 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.088 0.008 5 11
C3H3NO Oxazole rCH 1.073 ±0.001 1.082 0.008 5 8
CH3Br methyl bromide rCH 1.082 ±0.001 1.091 0.008 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.085 0.009 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.084 0.009 4 7
P2H4 Diphosphine rPH 1.417   1.426 0.009 1 3
CH3CHO Acetaldehyde rCH 1.086   1.095 0.009 2 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.084 0.009 2 6
C2H3Cl Ethene, chloro- rCH 1.079   1.088 0.009 2 5
CH3CH2OH Ethanol rCH 1.088   1.097 0.009 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.101 0.009 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.262 0.009 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.718 0.009 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.099 0.009 1 3
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.072 0.009 4 5
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.479 0.009 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.095 0.009 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.098 0.009 4 10
C6H6 Fulvene rCH 1.078 ±0.005 1.088 0.010 3 9
P2H4 Diphosphine rPH 1.414   1.424 0.010 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.087 0.010 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.095 0.010 2 4
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
BCl boron monochloride rBCl 1.719 ±0.000 1.730 0.010 1 2
SiC silicon monocarbide rCSi 1.722   1.732 0.010 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.705 0.010 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.098 0.010 4 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.702 0.010 1 2
C3H4 cyclopropene rCH 1.072   1.082 0.010 2 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.515 0.010 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.380 0.011 1 5
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.141 0.011 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.089 0.011 3 8
HNO3 Nitric acid rNO 1.406   1.417 0.011 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.491 0.011 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.399 0.011 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.095 0.011 1 2
C2H3 vinyl rCH 1.085   1.097 0.012 2 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.779 0.012 1 4
SiH3Cl chlorosilane rSiH 1.475   1.487 0.012 1 3
SiH3F monofluorosilane rSiH 1.476   1.488 0.012 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.565 0.012 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.338 0.012 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.098 0.012 3 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.765 0.012 1 2
NH2F monofluoroamine rNF 1.433   1.445 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.097 0.012 1 5
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.328 0.012 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.287 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.968 0.013 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.013 1 2
CH Methylidyne rCH 1.120   1.133 0.013 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.099 0.013 1 4
H2O Water rOH 0.958 ±0.000 0.971 0.013 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.660 0.013 1 2
BH Boron monohydride rBH 1.232   1.246 0.013 1 2
C10H8 naphthalene rC:C 1.410   1.424 0.014 2 3
OCSe Carbonyl selenide rC=O 1.159   1.173 0.014 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.518 0.014 1 2
NH Imidogen rNH 1.036   1.050 0.014 1 2
HS Mercapto radical rSH 1.341   1.355 0.014 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.507 0.014 2 3
DS Mercapto-d rSD 1.341   1.355 0.014 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.360 0.015 2 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.957 0.015 1 2
C2H2 Acetylene rC#C 1.203   1.217 0.015 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.475 0.015 1 2
HO2 Hydroperoxy radical rOH 0.971   0.986 0.015 1 3
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.721 0.015 1 2
DO Hydroxyl-d rDO 0.970   0.985 0.015 1 2
BeH beryllium monohydride rBeH 1.343   1.358 0.015 1 2
SiN Silicon nitride rSiN 1.575   1.591 0.015 1 2
OH Hydroxyl radical rOH 0.970   0.985 0.015 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.240 0.016 1 2
ClCN chlorocyanogen rC#N 1.161   1.176 0.016 2 3
BF3 Borane, trifluoro- rBF 1.307   1.323 0.016 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.793 0.016 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.219 0.016 2 4
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.423 0.016 2 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.671 0.016 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.367 0.016 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.189 0.017 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.779 0.017 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.345 0.017 1 3
N3 azide radical rNN 1.181   1.198 0.017 1 2
PH phosphorus monohydride rPH 1.422   1.439 0.017 1 2
H2CS Thioformaldehyde rC=S 1.611   1.628 0.018 1 2
BO boron monoxide rB=O 1.205   1.222 0.018 1 2
C2 Carbon diatomic rC=C 1.243   1.260 0.018 1 2
LiOH lithium hydroxide rLiO 1.582   1.600 0.018 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.935 0.018 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.033 0.018 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.210 0.018 2 4
CH3CH2OH Ethanol rCH 1.086   1.104 0.018 2 8
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.893 0.018 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
BS boron sulfide rBS 1.609   1.628 0.018 1 2
NH2CONH2 Urea rNH 0.998   1.016 0.019 4 8
BN boron nitride rB=N 1.325   1.344 0.019 1 2
HOBr Hypobromous acid rOH 0.961   0.980 0.019 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.221 0.019 2 4
SiH2F2 difluorosilane rSiH 1.462   1.480 0.019 1 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.521 0.019 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.286 0.019 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.097 0.019 1 2
HNCO Isocyanic acid rC=O 1.164   1.183 0.020 3 4
BeF Beryllium monofluoride rBeF 1.361   1.381 0.020 1 2
CH2CO Ketene rC=O 1.162   1.182 0.020 2 3
NS+ nitrogen sulfide cation rNS 1.440   1.460 0.020 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.197 0.020 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.053 0.020 1 4
SiH Silylidyne rSiH 1.520   1.540 0.020 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.756 0.020 1 2
HS- mercapto anion rSH 1.343   1.363 0.020 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.108 0.020 2 7
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.201 0.021 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.795 0.021 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.875 0.021 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.667 0.021 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.795 0.021 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.768 0.021 1 3
CS carbon monosulfide rC#S 1.535   1.556 0.021 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.718 0.022 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.735 0.022 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.137 0.022 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.083 0.022 1 2
CH2NN diazomethane rN=N 1.139   1.161 0.022 2 3
ClCN chlorocyanogen rCCl 1.629   1.651 0.022 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.188 0.022 2 3
CF Fluoromethylidyne rCF 1.276   1.298 0.022 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.954 0.022 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.552 0.022 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.495 0.022 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.176 0.022 1 2
N2 Nitrogen diatomic rN#N 1.098   1.120 0.023 1 2
O2 Oxygen diatomic rO=O 1.208   1.230 0.023 1 2
As4 Arsenic tetramer rAsAs 2.435   2.458 0.023 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.295 0.023 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.165 0.023 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.699 0.023 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.759 0.023 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.090 0.023 1 2
HO2 Hydroperoxy radical rOO 1.331   1.353 0.023 1 2
PN Phosphorus mononitride rP#N 1.491   1.514 0.023 1 2
NO+ nitric oxide cation rN=O 1.066   1.089 0.023 1 2
BeS beryllium sulfide rBe=S 1.742   1.765 0.023 1 2
AlS Aluminum sulfide rAlS 2.029   2.053 0.024 1 2
AlH aluminum monohydride rAlH 1.648   1.672 0.024 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
MgCl magnesium monochloride rMgCl 2.199   2.223 0.024 1 2
C2H Ethynyl radical rCH 1.047   1.071 0.024 1 3
SiH3F monofluorosilane rSiF 1.595   1.619 0.025 1 2
OH- hydroxide anion rOH 0.964   0.989 0.025 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.377 0.025 1 2
PS phosphorus sulfide rP=S 1.900   1.925 0.025 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.500 0.025 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.835 0.025 1 3
SiF silicon monofluoride rSiF 1.604   1.630 0.026 1 2
NF nitrogen fluoride rNF 1.317   1.343 0.026 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.955 0.026 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.026 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.950 0.026 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.952 0.027 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.618 0.028 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.476 0.028 1 2
O2+ diatomic oxygen cation rOO 1.116   1.144 0.028 1 2
CCl2 dichloromethylene rCCl 1.711   1.739 0.028 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.028 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.804 0.028 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.471 0.028 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.544 0.028 4 5
P2 Phosphorus diatomic rP#P 1.893   1.922 0.029 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.526 0.029 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.626 0.030 1 3
C5H8O Cyclopentanone rCC 1.504   1.534 0.030 2 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.565 0.030 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.445 0.031 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.497 0.031 1 2
F2 Fluorine diatomic rFF 1.412   1.443 0.031 1 2
F2O Difluorine monoxide rFO 1.405   1.436 0.031 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.965 0.031 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.043 0.031 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.687 0.031 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.684 0.032 1 2
C3O2 Carbon suboxide rC=C 1.251   1.283 0.032 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.962 0.032 2 3
HSSSH trisulfane rSS 2.054 ±0.000 2.086 0.032 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.857 0.032 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.190 0.033 1 2
H2Se Hydrogen selenide rSeH 1.460   1.493 0.033 1 2
PF2 Phosphorus difluoride rPF 1.579   1.613 0.033 1 2
C3O2 Carbon suboxide rC=O 1.146   1.180 0.034 2 4
FO Oxygen monofluoride rFO 1.354   1.388 0.034 1 2
PF phosphorus monofluoride rFP 1.593   1.627 0.035 1 2
As2 Arsenic diatomic rAs#As 2.103   2.137 0.035 1 2
AlN Aluminum nitride rN#Al 1.786   1.821 0.035 1 2
PCl phosphorus chloride rPCl 2.018   2.053 0.035 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.396 0.035 1 2
PO Phosphorus monoxide rP=O 1.476   1.511 0.035 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.675 0.035 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.202 0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.643 0.036 1 2
S2 Sulfur diatomic rS=S 1.889   1.925 0.036 1 2
MgS magnesium sulfide rMgS 2.143   2.179 0.036 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.449 0.037 1 2
MgO magnesium oxide rMgO 1.749   1.786 0.037 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.201 0.037 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.797 0.038 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.735 0.038 1 3
SF Monosulfur monofluoride rSF 1.599   1.638 0.039 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.635 0.039 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.461 0.040 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.053 0.040 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.771 0.041 1 2
PO- phosphorus monoxide anion rOP 1.540   1.581 0.041 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.555 0.041 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.626 0.041 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.552 0.041 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.473 0.042 1 2
MgH magnesium monohydride rMgH 1.730   1.772 0.042 1 2
SO Sulfur monoxide rS=O 1.481   1.524 0.042 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.457 0.043 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.764 0.043 1 2
GeH germylidene rGeH 1.588   1.632 0.044 1 2
GeF Germanium monofluoride rFGe 1.745   1.789 0.044 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.545 0.044 1 2
SSO Disulfur monoxide rS=S 1.884   1.929 0.044 2 3
SSO Disulfur monoxide rS=O 1.456   1.501 0.045 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.674 0.045 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.591 0.046 1 4
SCl sulfur monochloride rSCl 1.975   2.021 0.046 1 2
MgOH magnesium hydroxide rMgO 1.767   1.814 0.047 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.869 0.048 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.762 0.048 1 3
GeO Germanium monoxide rOGe 1.625   1.673 0.049 1 2
HOBr Hypobromous acid rBrO 1.834   1.883 0.049 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.070 0.049 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.702 0.050 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.590 0.051 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.039 0.051 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.316 0.052 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.939 0.052 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.189 0.053 1 2
Br2 Bromine diatomic rBrBr 2.281   2.334 0.053 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.719 0.053 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.745 0.056 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.654 0.059 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.700 0.059 1 3
Li2 Lithium diatomic rLiLi 2.673   2.734 0.061 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.467 0.063 1 4
NaLi lithium sodium rLiNa 2.889   2.953 0.064 1 2
BrO Bromine monoxide rOBr 1.718   1.786 0.069 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.517 0.069 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.676 0.073 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.743 0.076 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.044 0.077 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.163 0.083 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.076 0.100 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.347 0.105 1 2
CaCl calcium monochloride rClCa 2.437   2.569 0.132 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.154 0.152 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.272 0.232 1 3
C4H10O Methyl propyl ether rCH 1.099   1.419 0.320 1 2
C2H5N Aziridine rCH 1.083   2.220 1.137 3 5
C2H5N Aziridine rCH 1.084   2.238 1.154 3 6
MgOH magnesium hydroxide rOH 0.940   2.603 1.663 1 3
391 molecules.