National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CCSD=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.088 -0.442 5 13
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.411 -0.056 1 2
CH3ONO Methyl nitrite rNO 1.398   1.349 -0.049 2 6
C4H6 Methylenecyclopropane rCC 1.457   1.411 -0.046 2 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.082 -0.044 3 7
CH2O2 Dioxirane rOO 1.516 ±0.003 1.475 -0.041 4 5
C2H2O2 Ethanedial rCH 1.132   1.095 -0.037 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.564 -0.032 2 5
CH3CH2CH2CH3 Butane rCH 1.117   1.089 -0.028 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.302 -0.027 1 4
C9H8 Indene rCC 1.415 ±0.170 1.389 -0.026 1 2
F2O Difluorine monoxide rFO 1.405   1.379 -0.026 1 2
LiOH lithium hydroxide rOH 0.969   0.945 -0.024 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.081 -0.024 1 7
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.473 -0.024 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.450 -0.023 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.392 -0.023 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.375 -0.023 1 3
N(CH3)3 Trimethylamine rCH 1.109   1.086 -0.023 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.083 -0.022 2 5
C5H8 Ethenylcyclopropane rCH 1.099   1.077 -0.022 1 6
HNO3 Nitric acid rNO 1.406   1.385 -0.021 1 2
C3H6O Propylene oxide rCC 1.513   1.493 -0.020 2 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.515 -0.020 1 2
F2 Fluorine diatomic rFF 1.412   1.392 -0.020 1 2
C10H8 Azulene rC:C 1.414   1.395 -0.020 7 9
HCCl Chloromethylene rCH 1.119 ±0.036 1.100 -0.019 1 3
B2H6 Diborane rBH 1.200   1.181 -0.019 1 5
HOBr Hypobromous acid rBrO 1.834   1.815 -0.019 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.456 -0.019 1 2
As4 Arsenic tetramer rAsAs 2.435   2.417 -0.018 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.303 -0.018 1 2
CH3CH2CHO Propanal rCH 1.103   1.085 -0.018 1 6
CH3ONO Methyl nitrite rCH 1.102   1.084 -0.018 1 4
C5H6 Propellane rCC 1.525 ±0.002 1.507 -0.018 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.513 -0.017 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.073 -0.017 1 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.758 -0.017 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.247 -0.017 1 2
CH2NH Methanimine rCH 1.103   1.086 -0.017 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.590 -0.017 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.489 -0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.998 -0.017 1 2
CH3CH2CHO Propanal rCH 1.115   1.099 -0.016 3 10
B2H6 Diborane rBH 1.320   1.304 -0.016 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.372 -0.015 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.698 -0.015 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.337 -0.015 1 2
CH3CHO Acetaldehyde rCH 1.114   1.099 -0.015 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.927 -0.015 1 2
C2H2O2 Ethanedial rCC 1.526   1.511 -0.015 1 2
CH3CH2CHO Propanal rCH 1.105   1.090 -0.015 2 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.531 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.078 -0.014 2 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.457 -0.014 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.076 -0.014 1 3
C2H Ethynyl radical rC#C 1.217   1.203 -0.013 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.398 -0.013 1 2
CH2 Methylene rCH 1.085   1.072 -0.013 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.467 -0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.146 -0.013 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.960 -0.013 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.078 -0.013 3 9
CH3OCHO methyl formate rCO 1.437   1.424 -0.013 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.078 -0.012 1 3
CH3CH2OH Ethanol rCH 1.098   1.086 -0.012 1 6
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.012 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.078 -0.012 1 4
CH3OCHO methyl formate rCH 1.101   1.089 -0.012 3 8
H2Se Hydrogen selenide rSeH 1.460   1.448 -0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.524 -0.012 1 2
FO Oxygen monofluoride rFO 1.354   1.343 -0.012 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.496 -0.012 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.520 -0.011 1 2
CH2CO Ketene rCH 1.083   1.071 -0.011 1 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.628 -0.011 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.742 -0.011 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.089 -0.011 3 6
N3 azide radical rNN 1.181   1.170 -0.011 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.077 -0.011 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.080 -0.011 1 2
O2+ diatomic oxygen cation rOO 1.116   1.106 -0.011 1 2
CH3NC methyl isocyanide rCH 1.094   1.083 -0.011 1 4
CH3CH2CHO Propanal rCH 1.096   1.085 -0.011 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.087 -0.011 3 7
C3H3NO Oxazole rCO 1.357 ±0.003 1.347 -0.011 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.411 -0.010 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.726 -0.010 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.304 -0.010 1 2
C10H8 Azulene rC:C 1.398   1.388 -0.010 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.092 -0.010 1 6
CH3CCH propyne rCH 1.096   1.086 -0.010 1 5
CH3CH2CHO Propanal rCC 1.509   1.499 -0.010 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.010 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.008 -0.010 2 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.019 -0.010 1 2
O2 Oxygen diatomic rO=O 1.208   1.198 -0.010 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.501 -0.010 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.144 -0.010 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.177 -0.010 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.505 -0.010 5 6
CH3ONO Methyl nitrite rCO 1.437   1.427 -0.010 1 2
CH3NO nitrosomethane rCH 1.094   1.084 -0.010 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.081 -0.010 2 5
CH3ONO Methyl nitrite rCH 1.090   1.080 -0.010 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.080 -0.010 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.587 -0.009 1 2
ClCN chlorocyanogen rC#N 1.161   1.151 -0.009 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.089 -0.009 2 6
GeO Germanium monoxide rOGe 1.625   1.616 -0.009 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.406 -0.009 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.082 -0.009 1 2
GeH germylidene rGeH 1.588   1.580 -0.008 1 2
CH3CH2CHO Propanal rCC 1.523   1.515 -0.008 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.643 -0.008 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.321 -0.008 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.684 -0.008 1 2
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
HO2 Hydroperoxy radical rOO 1.331   1.322 -0.008 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.074 -0.008 2 5
C4H6 Cyclobutene rCH 1.083   1.075 -0.008 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.077 -0.008 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.396 -0.008 2 9
OH Hydroxyl radical rOH 0.970   0.962 -0.008 1 2
C3H8 Propane rCH 1.096   1.088 -0.008 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.418 -0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.085 -0.008 4 8
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.502 -0.008 2 3
NO+ nitric oxide cation rN=O 1.066   1.058 -0.008 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.245 -0.008 1 2
CN Cyano radical rC#N 1.172   1.164 -0.008 1 2
C4H6 Cyclobutene rCH 1.094   1.086 -0.008 3 7
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.070 -0.008 1 2
CH Methylidyne rCH 1.120   1.112 -0.008 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.087 -0.008 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.916 -0.008 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.074 -0.008 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.093 -0.007 3 8
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.085 -0.007 4 11
CH3OCHO methyl formate rCO 1.334   1.327 -0.007 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.087 -0.007 4 10
BN boron nitride rB=N 1.325   1.318 -0.007 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.362 -0.007 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.083 -0.007 2 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.173 -0.007 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.729 -0.007 1 2
BeO beryllium oxide rBe=O 1.331   1.324 -0.007 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.436 -0.007 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.752 -0.007 1 2
BH Boron monohydride rBH 1.232   1.226 -0.007 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.669 -0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.082 -0.007 1 4
C4H8O2 Ethyl acetate rCO 1.345   1.338 -0.007 2 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.518 -0.007 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.918 -0.007 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.338 -0.006 2 3
C10H8 Azulene rCH 1.084   1.078 -0.006 4 14
C3H3NO Oxazole rCH 1.075 ±0.001 1.069 -0.006 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.067 -0.006 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.069 -0.006 2 6
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.725 -0.006 1 2
BH3 boron trihydride rBH 1.190   1.184 -0.006 1 2
CH3NO nitrosomethane rCH 1.092   1.086 -0.006 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.093 -0.006 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.093 -0.006 2 6
C3H4 cyclopropene rCH 1.088   1.082 -0.006 1 6
C10H8 Azulene rCH 1.080   1.074 -0.006 9 17
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.768 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.090 -0.006 1 5
C2H2 Acetylene rCH 1.063   1.057 -0.006 1 3
C4H6 Cyclobutene rCC 1.517   1.511 -0.006 1 3
GeF Germanium monofluoride rFGe 1.745   1.739 -0.006 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.771 -0.006 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.689 -0.006 1 3
CCl2O Phosgene rC=O 1.177   1.171 -0.006 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.057 -0.006 4 5
SiHCl3 Trichlorosilane rSiH 1.464   1.459 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.087 -0.005 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.470 -0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.500 -0.005 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.152 -0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.548 -0.005 1 2
CH2CO Ketene rC=O 1.162   1.157 -0.005 2 3
CH3OCHO methyl formate rCH 1.086   1.081 -0.005 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.081 -0.005 2 7
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.598 -0.005 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.693 -0.005 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.087 -0.005 3 9
CN- cyanide anion rC#N 1.177 ±0.004 1.172 -0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.929 -0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.338 -0.004 1 2
CH3CCH propyne rCH 1.060   1.056 -0.004 3 4
CH3ONO Methyl nitrite rN=O 1.182   1.178 -0.004 6 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.087 -0.004 2 6
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
LiOH lithium hydroxide rLiO 1.582   1.577 -0.004 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.086 -0.004 2 7
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.642 -0.004 1 2
N2 Nitrogen diatomic rN#N 1.098   1.094 -0.004 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.075 -0.004 2 5
NH3BF3 Amminetrifluoroboron rBN 1.673   1.669 -0.004 1 2
SiC silicon monocarbide rCSi 1.722   1.718 -0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.967 -0.004 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.162 -0.004 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.073 -0.004 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.088 -0.004 3 6
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.624 -0.004 1 2
C3H4 cyclopropene rCH 1.072   1.068 -0.004 2 4
Li2 Lithium diatomic rLiLi 2.673   2.669 -0.004 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.347 -0.004 1 4
BO boron monoxide rB=O 1.205   1.201 -0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
CS carbon monosulfide rC#S 1.535   1.532 -0.003 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.200 -0.003 2 4
C2H2 Acetylene rC#C 1.203   1.199 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.473 -0.003 1 3
CHONH2 formamide rNH 1.001   0.998 -0.003 3 6
CH3CHO Acetaldehyde rCH 1.086   1.083 -0.003 2 5
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.009 -0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.074 -0.003 2 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.583 -0.003 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.080 -0.003 1 3
C10H8 Azulene rCH 1.081   1.079 -0.003 1 11
CH3CH2Cl Ethyl chloride rCH 1.090   1.088 -0.003 1 3
C10H8 Azulene rCH 1.083   1.080 -0.003 5 15
HF Hydrogen fluoride rHF 0.917 ±0.000 0.914 -0.003 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.189 -0.003 2 4
SiH3Cl chlorosilane rSiH 1.475   1.472 -0.002 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.326 -0.002 1 3
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.002 1 2
H2O Water rOH 0.958 ±0.000 0.956 -0.002 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.164 -0.002 2 3
PO Phosphorus monoxide rP=O 1.476   1.474 -0.002 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.594 -0.002 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.096 -0.002 3 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.084 -0.002 1 5
HCCl Chloromethylene rCCl 1.696 ±0.003 1.694 -0.002 1 2
HOBr Hypobromous acid rOH 0.961   0.959 -0.002 1 2
CH3CH2OH Ethanol rCH 1.088   1.086 -0.002 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.077 -0.001 3 8
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.087 -0.001 4 6
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.084 -0.001 2 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.001 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.325 -0.001 1 2
C2H3 vinyl rCH 1.085   1.084 -0.001 2 4
C10H8 Azulene rC:C 1.484   1.483 -0.001 7 8
OH- hydroxide anion rOH 0.964   0.963 -0.001 1 2
BF3 Borane, trifluoro- rBF 1.307   1.306 -0.001 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.646 -0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.092 -0.001 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.576 -0.001 1 5
PN Phosphorus mononitride rP#N 1.491   1.490 -0.001 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.127 -0.001 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.665 -0.001 1 2
C2 Carbon diatomic rC=C 1.243   1.242 -0.001 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.080 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.089 0.000 4 10
HS Mercapto radical rSH 1.341   1.341 0.000 1 2
CHONH2 formamide rNH 1.001   1.001 0.000 3 5
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.084 0.000 1 2
DS Mercapto-d rSD 1.341   1.341 0.000 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.164 0.000 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.768 0.001 1 4
LiO lithium oxide rLiO 1.688   1.689 0.001 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.515 0.001 1 3
HS- mercapto anion rSH 1.343   1.344 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.463 0.001 1 2
B2 Boron diatomic rBB 1.590   1.591 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.498 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.495 0.002 2 3
CH3NHCH3 Dimethylamine rCH 1.084   1.086 0.002 3 9
SF Monosulfur monofluoride rSF 1.599   1.601 0.002 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.541 0.002 1 5
SSO Disulfur monoxide rS=O 1.456   1.458 0.002 1 2
P2 Phosphorus diatomic rP#P 1.893   1.896 0.002 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.426 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.409 0.002 2 3
MgH magnesium monohydride rMgH 1.730   1.732 0.003 1 2
BrO Bromine monoxide rOBr 1.718   1.720 0.003 1 2
C3H7N Cyclopropylamine rCH 1.080   1.083 0.003 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.507 0.003 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.858 0.003 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.548 0.003 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.513 0.003 1 2
C10H8 Azulene rC:C 1.377   1.380 0.003 5 7
SiH2F2 difluorosilane rSiH 1.462   1.465 0.003 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.262 0.004 1 2
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.802 0.004 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.174 0.004 1 2
NH2CONH2 Urea rNH 0.998   1.002 0.004 4 8
PF5 Phosphorus pentafluoride rPF 1.534   1.538 0.004 1 2
PF2 Phosphorus difluoride rPF 1.579   1.583 0.004 1 2
CH3CH2OH Ethanol rCH 1.086   1.091 0.005 2 8
SO Sulfur monoxide rS=O 1.481   1.487 0.005 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.026 0.006 1 2
CCl2O Phosgene rCCl 1.737   1.743 0.007 2 3
SiH3F monofluorosilane rSiF 1.595   1.601 0.007 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.936 0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.288 0.007 1 2
C3O2 Carbon suboxide rC=O 1.146   1.153 0.007 2 4
ClCN chlorocyanogen rCCl 1.629   1.638 0.009 1 2
SiF silicon monofluoride rSiF 1.604   1.613 0.009 1 2
C3H5 Allyl radical rCH 1.069   1.078 0.009 1 2
SSO Disulfur monoxide rS=S 1.884   1.893 0.009 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.771 0.009 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.573 0.009 1 2
NaLi lithium sodium rLiNa 2.889   2.898 0.009 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.009 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.146 0.010 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.422 0.010 1 2
C2H Ethynyl radical rCH 1.047   1.056 0.010 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.901 0.010 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.069 0.010 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.106 0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.900 0.011 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.099 0.011 2 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.601 0.011 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.443 0.012 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.607 0.012 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.025 0.012 1 2
PS phosphorus sulfide rP=S 1.900   1.913 0.013 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.074 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.969 0.014 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.047 0.014 1 4
AlBr Aluminum monobromide rAlBr 2.295   2.309 0.014 1 2
C5H8O Cyclopentanone rCC 1.504   1.519 0.015 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.941 0.015 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.083 0.016 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.146 0.016 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.005 0.017 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.671 0.017 1 2
C3O2 Carbon suboxide rC=C 1.251   1.268 0.017 1 2
CaO Calcium monoxide rOCa 1.822   1.840 0.018 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.039 0.019 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.631 0.020 1 2
SCl sulfur monochloride rSCl 1.975   1.995 0.020 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.324 0.023 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.729 0.023 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.028 0.025 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.741 0.027 1 3
C3H4O Cyclopropanone rCC 1.575   1.604 0.029 3 4
NaH sodium hydride rNaH 1.887 ±0.000 1.916 0.029 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.036 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.637 0.044 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.505 0.057 5 6
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.268 0.228 1 3
C4H10O Methyl propyl ether rCH 1.099   1.401 0.302 1 2
359 molecules.