National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at QCISD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
HO2 Hydroperoxy radical rOO 1.331   0.969 -0.362 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.202 -0.044 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.413 -0.044 2 5
CH3ONO Methyl nitrite rNO 1.398   1.356 -0.042 2 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.479 -0.037 4 5
LiCl- lithium chloride anion rLiCl 2.180   2.151 -0.029 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.088 -0.023 3 4
F2O Difluorine monoxide rFO 1.405   1.383 -0.022 1 2
LiOH lithium hydroxide rOH 0.969   0.948 -0.021 1 3
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.379 -0.019 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.198 -0.019 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.090 -0.019 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.480 -0.017 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.456 -0.017 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.353 -0.017 1 2
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.075 -0.015 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.520 -0.015 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.015 1 2
HOBr Hypobromous acid rBrO 1.834   1.819 -0.015 2 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.093 -0.015 1 5
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
CH3ONO Methyl nitrite rCH 1.102   1.088 -0.014 1 4
HSe Selenium monohydride rHSe 1.475 ±0.010 1.461 -0.014 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.279 -0.013 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
C3H6O Propylene oxide rCC 1.513   1.500 -0.013 2 6
HNO3 Nitric acid rNO 1.406   1.394 -0.012 1 2
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
HClO4 perchloric acid rHO 0.980   0.969 -0.011 3 6
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.377 -0.011 1 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.459 -0.011 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.925 -0.009 1 2
BH+ boron monohydride cation rHB 1.215   1.206 -0.009 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.402 -0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.471 -0.009 1 2
SH+ sulfur monohydride cation rHS 1.374   1.366 -0.009 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
C2H Ethynyl radical rC#C 1.217   1.209 -0.008 1 2
CH3OCHO methyl formate rCO 1.437   1.429 -0.008 1 2
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.093 -0.007 3 6
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.091 -0.007 3 7
PH+ phosphorus monohydride cation rHP 1.435   1.429 -0.007 1 2
OH Hydroxyl radical rOH 0.970   0.963 -0.007 1 2
CH2CO Ketene rCH 1.083   1.076 -0.007 1 4
CH3OCHO methyl formate rCH 1.101   1.095 -0.006 3 8
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
HOCl hypochlorous acid rClO 1.691   1.685 -0.006 1 3
As4 Arsenic tetramer rAsAs 2.435   2.429 -0.006 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.310 -0.006 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.082 -0.006 2 3
CH3ONO Methyl nitrite rCH 1.090   1.084 -0.006 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.635 -0.006 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.540 -0.006 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.006 1 2
O2+ diatomic oxygen cation rOO 1.116   1.111 -0.006 1 2
H2Se Hydrogen selenide rHSe 1.460   1.454 -0.006 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
SeO Selenium monoxide rSeO 1.639 ±0.001 1.634 -0.005 1 2
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
ClCN chlorocyanogen rC#N 1.161   1.155 -0.005 2 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.602 -0.005 1 2
O2 Oxygen diatomic rO=O 1.208   1.203 -0.005 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.183 -0.004 1 3
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.310 -0.004 1 2
P2+ phosphorus dimer cation rPP 1.986   1.982 -0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.198 -0.004 2 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.080 -0.004 2 6
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.341 -0.004 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.004 1 2
As2 Arsenic diatomic rAs#As 2.103   2.099 -0.004 1 2
GeH germylidene rHGe 1.588   1.584 -0.004 1 2
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
C4H6 Cyclobutene rCH 1.094   1.091 -0.003 3 7
CH2NN diazomethane rN=N 1.139   1.136 -0.003 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
CN Cyano radical rC#N 1.172   1.169 -0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.922 -0.003 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.092 -0.003 1 4
CH2CO Ketene rC=O 1.162   1.159 -0.003 2 3
CH2NN diazomethane rC=N 1.300   1.297 -0.003 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.508 -0.003 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.756 -0.003 1 2
NO+ nitric oxide cation rN=O 1.066   1.063 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
CH3OCHO methyl formate rCO 1.334   1.332 -0.002 2 3
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.424 -0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.097 -0.002 2 6
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.915 -0.002 1 2
PN Phosphorus mononitride rP#N 1.491   1.489 -0.002 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.441 -0.002 1 2
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.627 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.915 -0.001 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.463 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
FO Oxygen monofluoride rFO 1.354   1.353 -0.001 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.773 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.735 -0.001 1 2
SSO Disulfur monoxide rS=O 1.456   1.456 -0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.091 -0.001 3 9
CCl2O Phosgene rC=O 1.177   1.176 -0.001 1 2
DO Hydroxyl-d rDO 0.970   0.969 -0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.276 -0.001 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.080 -0.001 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.745 -0.000 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.070 -0.000 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 -0.000 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.090 -0.000 2 7
H2O Water rOH 0.958 ±0.000 0.958 -0.000 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 -0.000 2 7
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 0.000 4 5
CH3ONO Methyl nitrite rN=O 1.182   1.182 0.000 6 7
NF nitrogen fluoride rNF 1.317   1.317 0.000 1 2
HOBr Hypobromous acid rOH 0.961   0.961 0.000 1 2
BH3 boron trihydride rBH 1.190   1.190 0.000 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.001 1 2
HNCO Isocyanic acid rC=O 1.164   1.165 0.001 3 4
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
BH Boron monohydride rBH 1.232   1.233 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
C4H6 Cyclobutene rCC 1.517   1.518 0.001 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.276 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
NH Imidogen rNH 1.036   1.037 0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.647 0.001 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.092 0.001 1 3
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.925 0.001 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.167 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.001 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.270 0.001 1 2
CH Methylidyne rCH 1.120   1.121 0.002 1 2
C2H2 Acetylene rC#C 1.203   1.204 0.002 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.442 0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.478 0.002 1 3
SiH3Cl chlorosilane rSiH 1.475   1.477 0.002 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.100 0.002 3 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.416 0.002 1 2
CH3CH2OH Ethanol rCH 1.088   1.090 0.002 1 5
CP Carbon monophosphide rC#P 1.562   1.565 0.002 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.507 0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.613 0.002 1 2
PS phosphorus sulfide rP=S 1.900   1.902 0.002 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.118 0.002 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.168 0.002 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.195 0.003 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.145 0.003 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.588 0.003 1 3
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.270 0.003 1 2
SH Mercapto radical rSH 1.341   1.344 0.003 1 2
PO Phosphorus monoxide rP=O 1.476   1.479 0.003 1 2
BN boron nitride rB=N 1.325   1.328 0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
DS Mercapto-d rSD 1.341   1.344 0.003 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
SiN Silicon nitride rSiN 1.575   1.579 0.004 1 2
SSO Disulfur monoxide rS=S 1.884   1.888 0.004 2 3
BF3 Borane, trifluoro- rBF 1.307   1.311 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.426 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.133 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.429 0.005 1 2
CS carbon monosulfide rC#S 1.535   1.540 0.005 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.515 0.005 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.509 0.005 1 2
BO boron monoxide rB=O 1.205   1.210 0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.090 0.006 3 9
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.225 0.006 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.536 0.006 1 2
BeH beryllium monohydride rBeH 1.343   1.349 0.006 1 2
NH2CONH2 Urea rNH 0.998   1.004 0.006 4 8
SiH Silylidyne rSiH 1.520   1.527 0.007 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.333 0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.589 0.007 1 2
SF Monosulfur monofluoride rSF 1.599   1.607 0.007 1 2
SiH3F monofluorosilane rSiF 1.595   1.602 0.007 1 2
AlH aluminum monohydride rAlH 1.648   1.655 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.553 0.008 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.937 0.008 1 2
C3H7N Cyclopropylamine rCH 1.080   1.088 0.008 1 2
P2 Phosphorus diatomic rP#P 1.893   1.902 0.008 1 2
Si2 Silicon diatomic rSiSi 2.246   2.254 0.008 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.475 0.009 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.834 0.009 1 2
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
C2 Carbon diatomic rC=C 1.243   1.251 0.009 1 2
BeF Beryllium monofluoride rBeF 1.361   1.370 0.009 1 2
PF phosphorus monofluoride rFP 1.593   1.601 0.009 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.728 0.009 1 2
BS boron sulfide rBS 1.609   1.619 0.009 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.173 0.009 1 2
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
SO Sulfur monoxide rS=O 1.481   1.491 0.010 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.606 0.010 1 2
C3H3NO Oxazole rCO 1.357   1.368 0.010 1 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.507 0.010 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.666 0.012 1 2
BrO Bromine monoxide rOBr 1.718   1.729 0.012 1 2
BeS beryllium sulfide rBe=S 1.742   1.754 0.012 1 2
LiO lithium oxide rLiO 1.688   1.700 0.012 1 2
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.811 0.013 1 4
SiF silicon monofluoride rSiF 1.604   1.618 0.013 1 2
ClCN chlorocyanogen rCCl 1.629   1.642 0.013 1 2
MgH magnesium monohydride rMgH 1.730   1.743 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
CCl2O Phosgene rCCl 1.737   1.750 0.013 2 3
AlH+ aluminum monohydride cation rHAl 1.602   1.615 0.014 1 2
PO- phosphorus monoxide anion rOP 1.540   1.554 0.014 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.906 0.014 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.777 0.015 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.724 0.015 1 3
BeCl beryllium chloride rBeCl 1.797   1.812 0.015 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.515 0.015 1 2
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.103 0.015 2 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.791 0.015 1 2
S2 Sulfur diatomic rS=S 1.889   1.905 0.015 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.428 0.016 1 2
CCl carbon monochloride rCCl 1.649   1.665 0.016 1 2
B2 Boron diatomic rBB 1.590   1.606 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.016 1 3
MgF Magnesium monofluoride rMgF 1.750   1.767 0.017 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.153 0.017 1 2
MgCl magnesium monochloride rMgCl 2.199   2.216 0.017 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.018 1 2
BeO beryllium oxide rBe=O 1.331   1.349 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.583 0.019 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.052 0.019 1 4
MgH+ magnesium monohydride cation rHMg 1.652   1.671 0.019 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.040 0.020 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.021 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.425 0.021 1 4
AlC Aluminum carbide rC=Al 1.955   1.977 0.022 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.010 0.022 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.100 0.022 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.193 0.023 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.153 0.023 1 2
MgS magnesium sulfide rMgS 2.143   2.166 0.024 1 2
AlN Aluminum nitride rN#Al 1.786   1.810 0.024 1 2
MgOH magnesium hydroxide rMgO 1.767   1.791 0.024 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.044 0.024 1 3
AlO Aluminum monoxide rAlO 1.618   1.643 0.025 1 2
AlS Aluminum sulfide rAlS 2.029   2.054 0.025 1 2
SCl sulfur monochloride rSCl 1.975   2.002 0.027 1 2
Li2 Lithium diatomic rLiLi 2.673   2.700 0.027 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.638 0.027 1 2
MgO magnesium oxide rMgO 1.749   1.778 0.029 1 2
C3H4O Cyclopropanone rCC 1.575   1.605 0.030 3 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.647 0.036 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.923 0.037 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.401 0.040 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.547 0.045 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.053 0.051 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.978 0.052 1 2
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.280 0.240 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.402 0.315 1 2
C3H3NO Oxazole rCH 1.075   1.392 0.317 3 4
HO2 Hydroperoxy radical rOH 0.971   1.829 0.858 1 3
301 molecules.