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Average Bond Length Differences by Model Chemistry

Calculated at LSDA/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.799 -0.790 1 2
Na2 Sodium diatomic rNaNa 3.079   2.374 -0.705 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.019 -0.511 1 2
NaLi lithium sodium rLiNa 2.889   2.425 -0.464 1 2
C4H10O Methyl propyl ether rCC 1.530   1.101 -0.429 5 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.417 -0.357 1 2
LiO lithium oxide rLiO 1.688   1.447 -0.241 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.513 -0.232 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.661 -0.225 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.284 -0.218 1 2
GeO Germanium monoxide rOGe 1.625   1.428 -0.197 1 2
CuH Copper monohydride rCuH 1.463   1.272 -0.190 1 2
GeH germylidene rGeH 1.588   1.403 -0.185 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.750 -0.176 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.185 -0.176 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.905 -0.173 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.840 -0.172 1 2
MgS magnesium sulfide rMgS 2.143   1.977 -0.165 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.094 -0.148 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.533 -0.132 1 2
LiOH lithium hydroxide rLiO 1.582   1.451 -0.131 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.041 -0.129 1 2
As2 Arsenic diatomic rAs#As 2.103   1.980 -0.123 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.441 -0.123 1 2
MgO magnesium oxide rMgO 1.749   1.645 -0.104 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.548 -0.104 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.067 -0.097 1 2
MgH magnesium monohydride rMgH 1.730   1.634 -0.096 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.927 -0.094 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.173 -0.091 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.736 -0.084 1 2
AlS Aluminum sulfide rAlS 2.029   1.948 -0.081 1 2
As4 Arsenic tetramer rAsAs 2.435   2.363 -0.072 1 2
Si2 Silicon diatomic rSiSi 2.246   2.175 -0.071 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.469 -0.066 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.661 -0.063 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.647 -0.062 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.534 -0.061 1 2
BeS beryllium sulfide rBe=S 1.742   1.684 -0.057 1 2
AlC Aluminum carbide rC=Al 1.955   1.898 -0.057 1 2
MgF Magnesium monofluoride rMgF 1.750   1.694 -0.056 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.642 -0.051 1 2
AlH aluminum monohydride rAlH 1.648   1.600 -0.048 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.464 -0.047 1 2
MgCl magnesium monochloride rMgCl 2.199   2.154 -0.045 1 2
AlN Aluminum nitride rN#Al 1.786   1.743 -0.044 1 2
F2 Fluorine diatomic rFF 1.412   1.369 -0.043 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.535 -0.041 11 15
B2 Boron diatomic rBB 1.590   1.550 -0.040 1 2
BeF Beryllium monofluoride rBeF 1.361   1.322 -0.039 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.631 -0.036 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.446 -0.034 1 2
SiC silicon monocarbide rCSi 1.722   1.688 -0.033 1 2
B2H6 Diborane rBH 1.200   1.167 -0.033 1 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.215 -0.031 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.100 -0.030 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.533 -0.027 3 5
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.024 -0.027 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.100 -0.026 3 7
BS boron sulfide rBS 1.609   1.583 -0.026 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.454 -0.026 1 2
SiH3Cl chlorosilane rSiH 1.475   1.450 -0.025 1 3
P2 Phosphorus diatomic rP#P 1.893   1.871 -0.023 1 2
AlO Aluminum monoxide rAlO 1.618   1.597 -0.021 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.909 -0.020 1 2
SiH3F monofluorosilane rSiH 1.476   1.456 -0.020 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.542 -0.019 1 5
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.251 -0.017 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.455 -0.017 6 8
BeH beryllium monohydride rBeH 1.343   1.327 -0.015 1 2
BH3 boron trihydride rBH 1.190   1.176 -0.014 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.313 -0.013 1 2
C3H4O Cyclopropanone rCC 1.575   1.562 -0.013 3 4
CP Carbon monophosphide rC#P 1.562   1.549 -0.013 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.104 -0.013 1 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.642 -0.013 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.980 -0.012 1 2
SiN Silicon nitride rSiN 1.575   1.565 -0.010 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.726 -0.010 1 2
SiH Silylidyne rSiH 1.520   1.511 -0.009 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.543 -0.008 9 12
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.362 -0.008 1 2
BeCl beryllium monochloride rBeCl 1.797   1.790 -0.008 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.457 -0.007 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.508 -0.006 1 8
D2 Deuterium diatomic rDD 0.742   0.736 -0.006 1 2
HD Deuterium hydride rDH 0.741   0.736 -0.006 1 2
H2 Hydrogen diatomic rHH 0.741   0.736 -0.005 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.100 -0.005 1 7
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.364 -0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.607 -0.004 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.471 -0.004 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.101 -0.003 1 7
CrH Chromium hydride rHCr 1.655 ±0.001 1.652 -0.003 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.511 -0.002 9 10
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.109 -0.002 3 4
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.504 -0.001 1 5
P2H4 Diphosphine rPH 1.417   1.416 -0.001 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.098 -0.001 1 6
NH2F monofluoroamine rNF 1.433   1.433 0.000 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.514 0.000 3 9
P2H4 Diphosphine rPH 1.414   1.415 0.001 1 4
C2H Ethynyl radical rC#C 1.217   1.217 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.805 0.001 8 9
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.210 0.001 1 6
C4H6O Cyclobutanone rCC 1.556   1.558 0.002 3 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.469 0.002 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.533 0.003 1 3
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
CH3ONO Methyl nitrite rCH 1.102   1.106 0.004 1 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.359 0.004 3 5
FO Oxygen monofluoride rFO 1.354   1.358 0.004 1 2
BeO beryllium oxide rBe=O 1.331   1.335 0.004 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.353 0.005 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.271 0.005 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.481 0.005 5 6
F2O Difluorine monoxide rFO 1.405   1.411 0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.438 0.006 8 10
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.100 0.006 4 10
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.514 0.006 2 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.542 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.100 0.007 4 8
CH2NH Methanimine rCH 1.103   1.111 0.008 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.532 0.008 1 3
C3H8 Propane rCH 1.096   1.104 0.008 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.100 0.008 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.101 0.009 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.101 0.009 1 2
CH3NO nitrosomethane rCH 1.094   1.103 0.009 1 4
C4H6 Cyclobutene rCC 1.517   1.526 0.009 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.106 0.009 5 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.347 0.010 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.686 0.010 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
CH3CH2CH2CH3 Butane rCC 1.531   1.541 0.010 1 2
C4H6 Cyclobutene rCH 1.094   1.105 0.011 3 7
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.471 0.011 1 2
CH2CO Ketene rCH 1.083   1.093 0.011 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.111 0.011 1 11
PH phosphorus monohydride rPH 1.422   1.433 0.011 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.348 0.011 3 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.525 0.011 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.100 0.011 4 10
CH3NO nitrosomethane rCH 1.092   1.103 0.011 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.530 0.012 3 7
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.100 0.012 4 6
B2H6 Diborane rBH 1.320   1.332 0.012 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.816 0.012 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.103 0.013 9 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.101 0.014 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.484 0.014 1 5
C5H8 Ethenylcyclopropane rCC 1.475   1.489 0.014 1 2
CH3NC methyl isocyanide rCH 1.094   1.108 0.014 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.096 0.014 2 5
C6H6 Fulvene rCC 1.470 ±0.004 1.484 0.014 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.103 0.014 9 10
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.109 0.014 2 6
C3H4O Methylketene rCH 1.083   1.097 0.014 2 5
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.145 0.015 1 2
CH2 Methylene rCH 1.085   1.100 0.015 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
CH3NO3 Methyl nitrate rCH 1.095   1.110 0.015 5 8
C4H6 Cyclobutene rCH 1.083   1.098 0.015 1 5
CH3ONO Methyl nitrite rCH 1.090   1.106 0.016 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.115 0.016 1 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.959 0.017 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.521 0.017 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.095 0.017 3 9
C3H4O Methylketene rCH 1.083   1.100 0.017 3 6
C6H6 Fulvene rCH 1.080 ±0.005 1.098 0.018 5 11
C4H10O Propane, 2-methoxy- rCH 1.095   1.113 0.018 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.118 0.018 3 8
C4H8O2 Ethyl acetate rCC 1.515   1.533 0.018 5 6
CH3NO3 Methyl nitrate rCH 1.088   1.107 0.019 5 6
C5H10 2-Pentene, (Z)- rCC 1.490   1.510 0.020 8 14
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.571 0.020 3 6
PS phosphorus sulfide rP=S 1.900   1.920 0.020 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
C2 Carbon diatomic rC=C 1.243   1.263 0.021 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.107 0.021 1 5
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
BO boron monoxide rB=O 1.205   1.226 0.022 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.515 0.022 2 3
C5H6 Propellane rCC 1.525 ±0.002 1.548 0.023 1 2
BH Boron monohydride rBH 1.232   1.256 0.023 1 2
BF3 Borane, trifluoro- rBF 1.307   1.330 0.023 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.113 0.024 1 4
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.103 0.024 1 9
HBr hydrogen bromide rHBr 1.414 ±0.000 1.439 0.024 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.111 0.025 3 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.451 0.025 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.088 0.025 4 5
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.082 0.026 6 7
BN boron nitride rB=N 1.325   1.351 0.026 1 2
C3H7N Cyclopropylamine rCH 1.080   1.108 0.028 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.485 0.028 2 5
CH3ONO Methyl nitrite rCO 1.437   1.466 0.029 1 2
HS- mercapto anion rSH 1.343   1.372 0.029 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.195 0.029 1 2
HS Mercapto radical rSH 1.341   1.371 0.030 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.121 0.031 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.208 0.031 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.541 0.032 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.124 0.032 1 3
MgOH magnesium hydroxide rMgO 1.767   1.799 0.032 1 2
C3H5 Allyl radical rCH 1.069   1.101 0.032 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.361 0.032 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.541 0.033 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.518 0.034 4 11
HO2 Hydroperoxy radical rOO 1.331   1.364 0.034 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.064 0.035 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.451 0.036 3 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.451 0.036 1 2
CS carbon monosulfide rC#S 1.535   1.571 0.036 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.546 0.036 2 3
LiOH lithium hydroxide rOH 0.969   1.006 0.037 1 3
PN Phosphorus mononitride rP#N 1.491   1.528 0.037 1 2
C3O2 Carbon suboxide rC=C 1.251   1.289 0.038 1 2
Br2 Bromine diatomic rBrBr 2.281   2.319 0.038 1 2
SiF silicon monofluoride rSiF 1.604   1.643 0.038 1 2
C2H Ethynyl radical rCH 1.047   1.085 0.038 1 3
NF nitrogen fluoride rNF 1.317   1.357 0.040 1 2
C4H6O Cyclobutanone rCC 1.527   1.567 0.040 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.091 0.040 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.462 0.040 5 14
HSSSH trisulfane rSS 2.054 ±0.000 2.096 0.042 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.101 0.043 12 13
HNCNH diiminomethane rC=N 1.224 ±0.001 1.269 0.045 1 2
HS+ sulfur monohydride cation rSH 1.374   1.420 0.046 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.753 0.047 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.027 0.047 6 8
CN Cyano radical rC#N 1.172   1.219 0.047 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.250 0.047 2 4
CF Fluoromethylidyne rCF 1.276   1.323 0.047 1 2
SiH3F monofluorosilane rSiF 1.595   1.642 0.048 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.208 0.048 2 3
HOBr Hypobromous acid rBrO 1.834   1.883 0.049 2 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.379 0.050 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.458 0.051 2 3
ClCN chlorocyanogen rC#N 1.161   1.212 0.051 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.084 0.051 1 4
HCCl Chloromethylene rCH 1.119 ±0.036 1.170 0.051 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.218 0.052 2 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.113 0.052 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.764 0.053 1 5
PF phosphorus monofluoride rFP 1.593   1.648 0.055 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.708 0.056 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.646 0.056 1 2
CH2CO Ketene rC=O 1.162   1.221 0.059 2 3
OCSe Carbonyl selenide rC=O 1.159   1.218 0.059 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.508 0.060 1 2
S2 Sulfur diatomic rS=S 1.889   1.949 0.060 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.081 0.061 1 3
SF Monosulfur monofluoride rSF 1.599   1.661 0.062 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.078 0.064 1 2
CH Methylidyne rCH 1.120   1.185 0.065 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.458 0.065 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.237 0.065 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.486 0.065 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.190 0.066 1 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.195 0.067 1 2
HClO4 perchloric acid rOH 0.980   1.048 0.068 3 6
SiF4 Silicon tetrafluoride rSiF 1.554   1.624 0.070 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.829 0.070 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.345 0.070 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.345 0.070 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.044 0.070 1 2
H2O Water rOH 0.958 ±0.000 1.030 0.072 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.331 0.073 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.292 0.075 2 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.246 0.075 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.211 0.075 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.422 0.077 2 3
PCl phosphorus chloride rPCl 2.018   2.096 0.078 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.081 0.079 1 2
C3O2 Carbon suboxide rC=O 1.146   1.225 0.079 2 4
BCl boron monochloride rBCl 1.719 ±0.000 1.799 0.079 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.998 0.080 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.998 0.081 1 2
O2 Oxygen diatomic rO=O 1.208   1.289 0.081 1 2
ClCN chlorocyanogen rCCl 1.629   1.711 0.082 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.404 0.083 1 2
PO Phosphorus monoxide rP=O 1.476   1.559 0.083 1 2
HOBr Hypobromous acid rOH 0.961   1.045 0.084 1 2
DO Hydroxyl-d rDO 0.970   1.054 0.084 1 2
OH Hydroxyl radical rOH 0.970   1.054 0.084 1 2
NH Imidogen rNH 1.036   1.121 0.085 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.533 0.085 5 6
SeO Selenium monoxide rSeO 1.639 ±0.001 1.725 0.085 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.683 0.087 2 5
N3 azide radical rNN 1.181   1.270 0.089 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.701 0.089 1 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.915 0.090 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.588 0.091 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.867 0.091 1 2
N2 Nitrogen diatomic rN#N 1.098   1.189 0.091 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.246 0.092 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.274 0.092 6 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.384 0.092 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.297 0.095 2 4
PF5 Phosphorus pentafluoride rFP 1.577   1.673 0.096 1 5
PF+ phosphorus monofluoride cation rFP 1.500   1.597 0.096 1 2
HO2 Hydroperoxy radical rOH 0.971   1.067 0.096 1 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.110 0.097 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.212 0.097 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.743 0.097 1 2
MgOH magnesium hydroxide rOH 0.940   1.038 0.098 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.797 0.099 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.540 0.100 1 2
SCl sulfur monochloride rSCl 1.975   2.076 0.100 1 2
PO- phosphorus monoxide anion rOP 1.540   1.642 0.102 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.759 0.103 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.248 0.106 1 3
CH3ONO Methyl nitrite rNO 1.398   1.504 0.106 2 6
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.917 0.107 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.736 0.108 1 2
HNO3 Nitric acid rNO 1.406   1.514 0.108 1 2
NO3 Nitrogen trioxide rNO 1.238   1.347 0.109 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.878 0.116 1 3
NH+ imidogen cation rNH 1.070 ±0.001 1.186 0.116 1 2
BrO Bromine monoxide rOBr 1.718   1.835 0.117 1 2
SSO Disulfur monoxide rS=S 1.884   2.001 0.117 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.297 0.117 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.105 0.117 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.436 0.122 1 2
SO Sulfur monoxide rS=O 1.481   1.603 0.122 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.819 0.123 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.732 0.125 1 2
CaCl calcium monochloride rClCa 2.437   2.563 0.126 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.571 0.128 1 2
CCl2 dichloromethylene rCCl 1.711   1.842 0.131 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.599 0.132 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.154 0.134 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.558 0.134 1 2
OH- hydroxide anion rOH 0.964   1.104 0.140 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.542 0.140 1 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.915 0.141 1 3
O2+ diatomic oxygen cation rOO 1.116   1.258 0.141 1 2
NO+ nitric oxide cation rN=O 1.066   1.208 0.142 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.677 0.143 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.746 0.150 1 2
CCl carbon monochloride rCCl 1.649   1.800 0.151 1 2
HeH+ Helium hydride cation rHHe 0.790   0.942 0.152 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.749 0.153 1 3
SSO Disulfur monoxide rS=O 1.456   1.620 0.164 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.755 0.170 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.780 0.170 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.605 0.174 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.587 0.175 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.897 0.184 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.903 0.189 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.270 0.189 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.081 0.189 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.235 0.195 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.743 0.198 1 4
BrF3 Bromine trifluoride rFBr 1.721   1.920 0.199 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.173 0.206 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.756 0.217 1 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.994 0.217 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.931 0.242 1 2
CaO Calcium monoxide rOCa 1.822   2.110 0.288 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.982 0.309 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.936 0.333 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.759 0.345 1 2
C4H10O Methyl propyl ether rCH 1.099   1.451 0.352 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.960 0.362 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.766 0.362 1 4
ClFO3 Perchloryl fluoride rCl=O 1.400   1.762 0.362 2 3
HClO4 perchloric acid rOCl 1.641 ±0.002 2.074 0.433 1 3
373 molecules.