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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at M06-2X/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.091 -0.439 5 13
Na2 Sodium diatomic rNaNa 3.079   2.954 -0.125 1 2
NaLi lithium sodium rLiNa 2.889   2.831 -0.058 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.459 -0.056 4 5
CH3ONO Methyl nitrite rNO 1.398   1.347 -0.051 2 6
C5H6 Propellane rCC 1.596 ±0.005 1.546 -0.050 2 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.419 -0.048 1 2
F2 Fluorine diatomic rFF 1.412   1.365 -0.047 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.411 -0.046 2 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.736 -0.040 1 2
F2O Difluorine monoxide rFO 1.405   1.370 -0.035 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.569 -0.027 1 2
HNO3 Nitric acid rNO 1.406   1.380 -0.026 1 2
FO Oxygen monofluoride rFO 1.354   1.328 -0.026 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.304 -0.025 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.473 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
O2+ diatomic oxygen cation rOO 1.116   1.093 -0.023 1 2
HO2 Hydroperoxy radical rOO 1.331   1.308 -0.022 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.084 -0.021 1 7
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
C2H Ethynyl radical rC#C 1.217   1.197 -0.020 1 2
CN Cyano radical rC#N 1.172   1.152 -0.019 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.090 -0.019 2 8
HOBr Hypobromous acid rBrO 1.834   1.815 -0.019 2 3
CH3COCl Acetyl Chloride rCH 1.105   1.086 -0.019 2 5
C5H6 Propellane rCC 1.525 ±0.002 1.506 -0.019 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.135 -0.019 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.380 -0.018 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.679 -0.018 1 3
O2 Oxygen diatomic rO=O 1.208   1.190 -0.018 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.353 -0.017 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
P2 Phosphorus diatomic rP#P 1.893   1.877 -0.016 1 2
C10H8 Azulene rC:C 1.414   1.398 -0.016 7 9
NO+ nitric oxide cation rN=O 1.066   1.050 -0.016 1 2
C3H6O Propylene oxide rCC 1.513   1.497 -0.016 2 6
BeO beryllium oxide rBe=O 1.331   1.315 -0.016 1 2
BN boron nitride rB=N 1.325   1.309 -0.016 1 2
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
ClCN chlorocyanogen rC#N 1.161   1.146 -0.014 2 3
OCSe Carbonyl selenide rC=O 1.159   1.145 -0.014 1 2
N3 azide radical rNN 1.181   1.167 -0.014 1 2
PN Phosphorus mononitride rP#N 1.491   1.477 -0.014 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.105 -0.014 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.492 -0.014 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.638 -0.013 1 2
CH3ONO Methyl nitrite rCH 1.102   1.089 -0.013 1 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.375 -0.013 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.240 -0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.102 -0.013 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.301 -0.013 1 2
SiC silicon monocarbide rCSi 1.722   1.709 -0.013 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
HS+ sulfur monohydride cation rSH 1.374   1.363 -0.012 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.741 -0.012 1 2
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
CH3COCl Acetyl Chloride rC=O 1.187   1.176 -0.011 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.066 -0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.087 -0.011 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.346 -0.011 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
CH3CH2CHO Propanal rCC 1.509   1.498 -0.011 2 3
C2H3Cl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
H2CS Thioformaldehyde rC=S 1.611   1.600 -0.011 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.597 -0.010 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.876 -0.010 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.487 -0.010 1 2
CH3OCHO methyl formate rCO 1.437   1.427 -0.010 1 2
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.405 -0.010 1 2
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
CH2 Methylene rCH 1.085   1.076 -0.009 1 2
CS carbon monosulfide rC#S 1.535   1.526 -0.009 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.727 -0.009 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.168 -0.009 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.171 -0.009 1 3
CH3CH2OH Ethanol rCH 1.098   1.089 -0.009 1 6
SeO Selenium monoxide rSeO 1.639 ±0.001 1.631 -0.009 1 2
C2H2 Acetylene rC#C 1.203   1.194 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.009 1 2
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
C10H8 Azulene rC:C 1.398   1.390 -0.008 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.312 -0.008 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.361 -0.008 1 5
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.620 -0.008 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.216 -0.008 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.527 -0.008 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.633 -0.008 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.416 -0.008 1 2
HClO4 perchloric acid rOH 0.980   0.972 -0.008 3 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.751 -0.008 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.517 -0.008 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.545 -0.008 1 2
CH2CO Ketene rC=O 1.162   1.155 -0.007 2 3
CH3ONO Methyl nitrite rCO 1.437   1.430 -0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.084 -0.007 3 9
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.093 -0.007 3 6
CH3CH2CH2CH3 Butane rCC 1.531   1.524 -0.007 1 2
CCl2O Phosgene rC=O 1.177   1.169 -0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
PS phosphorus sulfide rP=S 1.900   1.893 -0.007 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.404 -0.007 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.322 -0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.085 -0.007 2 7
C10H8 Azulene rC:C 1.405 ±0.001 1.397 -0.007 2 9
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
CH3NHCH3 Dimethylamine rCH 1.098   1.091 -0.007 3 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 4
BrO Bromine monoxide rOBr 1.718   1.711 -0.007 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.501 -0.007 1 2
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
CH3ONO Methyl nitrite rN=O 1.182   1.175 -0.007 6 7
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.670 -0.006 1 2
BO boron monoxide rB=O 1.205   1.198 -0.006 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.509 -0.006 5 6
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.467 -0.006 1 3
C4H6 Cyclobutene rCC 1.517   1.511 -0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.096 -0.006 1 6
CH3OCHO methyl formate rCO 1.334   1.328 -0.006 2 3
CH3ONO Methyl nitrite rCH 1.090   1.084 -0.006 1 3
CH2CO Ketene rCH 1.083   1.077 -0.006 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.082 -0.006 2 3
As4 Arsenic tetramer rAsAs 2.435   2.429 -0.006 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.708 -0.005 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.253 -0.005 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.161 -0.005 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.438 -0.005 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.691 -0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
PO Phosphorus monoxide rP=O 1.476   1.471 -0.005 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.124 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.088 -0.005 4 8
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
LiO lithium oxide rLiO 1.688   1.684 -0.005 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.010 -0.004 1 2
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
CH3OCHO methyl formate rCH 1.101   1.097 -0.004 3 8
OH Hydroxyl radical rOH 0.970   0.965 -0.004 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.460 -0.004 1 2
BH Boron monohydride rBH 1.232   1.228 -0.004 1 2
C4H6 Cyclobutene rCH 1.094   1.090 -0.004 3 7
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.090 -0.004 4 10
CH Methylidyne rCH 1.120   1.116 -0.004 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.095 -0.004 1 6
C4H8 cyclobutane rCH 1.093   1.090 -0.004 1 5
BH3 boron trihydride rBH 1.190   1.186 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.087 -0.004 2 5
GeO Germanium monoxide rOGe 1.625   1.621 -0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
PH phosphorus monohydride rPH 1.422   1.419 -0.003 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.088 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.089 -0.003 4 11
C4H8O2 Ethyl acetate rCO 1.345   1.342 -0.003 2 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
C5H8 Ethenylcyclopropane rCC 1.475   1.472 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.473 -0.003 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.154 -0.003 1 2
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.092 -0.003 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.087 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.739 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.097 -0.003 3 8
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.003 2 5
SiH3Cl chlorosilane rSiH 1.475   1.472 -0.003 1 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.324 -0.002 1 2
C3H6 Cyclopropane rCC 1.501   1.499 -0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.002 1 2
HeH+ Helium hydride cation rHHe 0.790   0.788 -0.002 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.201 -0.002 2 4
SSO Disulfur monoxide rS=S 1.884   1.882 -0.002 2 3
OH- hydroxide anion rOH 0.964   0.962 -0.002 1 2
SiH Silylidyne rSiH 1.520   1.518 -0.002 1 2
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
LiOH lithium hydroxide rLiO 1.582   1.580 -0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.094 -0.002 1 5
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.690 -0.002 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.645 -0.002 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.342 -0.002 2 3
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.164 -0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.091 -0.001 3 9
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.263 -0.001 1 2
C10H8 Azulene rCH 1.084   1.083 -0.001 4 14
C2H5F fluoroethane rCH 1.091 ±0.007 1.090 -0.001 2 6
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.091 -0.001 3 6
C10H8 Azulene rCH 1.080   1.079 -0.001 9 17
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.603 0.000 1 3
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 0.000 2 7
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.462 0.000 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.509 0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.505 0.000 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 0.000 4 7
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.073 0.000 5 8
BeH beryllium monohydride rBeH 1.343   1.343 0.000 1 2
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.089 0.000 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.091 0.001 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.930 0.001 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.293 0.001 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.892 0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.001 2 6
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
C2 Carbon diatomic rC=C 1.243   1.244 0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.087 0.001 1 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.064 0.001 4 5
CH3CH2OH Ethanol rCH 1.088   1.089 0.001 1 5
H2O Water rOH 0.958 ±0.000 0.959 0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.100 0.002 3 5
C2H3Cl Ethene, chloro- rCH 1.079   1.081 0.002 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.566 0.002 1 2
HS- mercapto anion rSH 1.343   1.345 0.002 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.697 0.002 1 3
SF Monosulfur monofluoride rSF 1.599   1.601 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
NH3BF3 Amminetrifluoroboron rBN 1.673   1.675 0.002 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.416 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
HO2 Hydroperoxy radical rOH 0.971   0.973 0.002 1 3
CHONH2 formamide rNH 1.001   1.003 0.002 3 6
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.769 0.002 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.087 0.002 2 4
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.353 0.002 1 4
SSO Disulfur monoxide rS=O 1.456   1.459 0.002 1 2
HOBr Hypobromous acid rOH 0.961   0.964 0.003 1 2
HS Mercapto radical rSH 1.341   1.344 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.003 1 2
BF3 Borane, trifluoro- rBF 1.307   1.310 0.003 1 2
Br2 Bromine diatomic rBrBr 2.281   2.284 0.003 1 2
C10H8 naphthalene rC:C 1.410   1.413 0.003 2 3
C10H8 Azulene rCH 1.081   1.084 0.003 1 11
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.780 0.003 1 4
DS Mercapto-d rSD 1.341   1.344 0.003 1 2
S2 Sulfur diatomic rS=S 1.889   1.892 0.003 1 2
C10H8 Azulene rCH 1.083   1.086 0.003 5 15
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.003 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.081 0.003 3 8
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.410 0.003 2 3
SiH+ silicon monohydride cation rSiH 1.504   1.507 0.003 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.140 0.004 1 2
SiH2F2 difluorosilane rSiH 1.462   1.465 0.004 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.928 0.004 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.089 0.004 1 5
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
CH3CH2O Ethoxy radical rCH 1.086   1.090 0.004 1 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.016 0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
SO Sulfur monoxide rS=O 1.481   1.486 0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.939 0.005 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.600 0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.005 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.931 0.005 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.453 0.005 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
C10H8 Azulene rC:C 1.484   1.489 0.005 7 8
CH3NHCH3 Dimethylamine rCH 1.084   1.089 0.005 3 9
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
C3O2 Carbon suboxide rC=O 1.146   1.152 0.006 2 4
PF5 Phosphorus pentafluoride rFP 1.577   1.583 0.006 1 5
H2Se Hydrogen selenide rSeH 1.460   1.466 0.006 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.321 0.007 1 2
ClCN chlorocyanogen rCCl 1.629   1.636 0.007 1 2
C10H8 Azulene rC:C 1.377   1.384 0.007 5 7
HSSSH trisulfane rSS 2.054 ±0.000 2.061 0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.422 0.007 1 2
C3H7N Cyclopropylamine rCH 1.080   1.087 0.007 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.593 0.008 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.604 0.008 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.744 0.008 1 2
CH3CH2OH Ethanol rCH 1.086   1.094 0.008 2 8
MgH magnesium monohydride rMgH 1.730   1.738 0.008 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.997 0.009 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.022 0.009 1 2
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.655 0.009 1 2
CCl2O Phosgene rCCl 1.737   1.745 0.009 2 3
GeH germylidene rGeH 1.588   1.597 0.009 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.520 0.010 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.180 0.010 1 2
SCl sulfur monochloride rSCl 1.975   1.985 0.010 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.808 0.010 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.432 0.011 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.545 0.011 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.866 0.011 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.556 0.011 1 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.743 0.012 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.551 0.012 1 5
PF2 Phosphorus difluoride rPF 1.579   1.591 0.012 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.425 0.012 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.623 0.012 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.678 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.607 0.013 1 2
GeF Germanium monofluoride rFGe 1.745   1.758 0.013 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.775 0.013 1 3
SiF silicon monofluoride rSiF 1.604   1.618 0.014 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.102 0.014 2 7
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.789 0.014 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.103 0.015 2 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.669 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.015 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.074 0.016 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.607 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.079 0.018 1 2
Li2 Lithium diatomic rLiLi 2.673   2.691 0.018 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.291 0.019 1 2
C5H8O Cyclopentanone rCC 1.504   1.523 0.019 2 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.450 0.019 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.381 0.020 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.116 0.021 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.425 0.021 1 4
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.042 0.022 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.537 0.022 1 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.091 0.024 1 2
B2 Boron diatomic rBB 1.590   1.615 0.025 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.157 0.027 1 2
C3H4O Cyclopropanone rCC 1.575   1.603 0.028 3 4
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.735 0.029 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.193 0.030 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.745 0.031 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.693 0.038 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.334 0.039 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.125 0.044 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.575 0.045 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.398 0.045 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.509 0.061 5 6
CuH Copper monohydride rCuH 1.463   1.541 0.078 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.268 0.228 1 3
C4H10O Methyl propyl ether rCH 1.099   1.404 0.305 1 2
367 molecules.