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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 MP2=FULL/aug-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
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.989 -0.088 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.716 -0.060 1 2
CN Cyano radical rC#N 1.172   1.123 -0.049 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.411 -0.046 2 5
C2H Ethynyl radical rC#C 1.217   1.171 -0.046 1 2
CH3ONO Methyl nitrite rNO 1.398   1.353 -0.045 2 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.490 -0.040 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.227 -0.038 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.497 -0.038 1 2
SiC silicon monocarbide rCSi 1.722   1.685 -0.037 1 2
C2H2O2 Ethanedial rCH 1.132   1.096 -0.036 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.563 -0.033 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.440 -0.033 1 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.900 -0.032 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.485 -0.030 4 5
GeH germylidene rGeH 1.588   1.560 -0.028 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.447 -0.028 1 2
As4 Arsenic tetramer rAsAs 2.435   2.407 -0.028 1 2
CuH Copper monohydride rCuH 1.463   1.435 -0.028 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.325 -0.027 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.091 -0.026 1 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.898 -0.026 1 3
BeH beryllium monohydride rBeH 1.343   1.317 -0.025 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.090 -0.025 1 2
C3H6O Propylene oxide rCC 1.513   1.489 -0.024 2 6
HOBr Hypobromous acid rBrO 1.834   1.810 -0.024 2 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.305 -0.024 1 4
FO Oxygen monofluoride rFO 1.354   1.330 -0.024 1 2
BrO Bromine monoxide rOBr 1.718   1.694 -0.023 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.249 -0.023 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.096 -0.023 1 3
HO2 Hydroperoxy radical rOO 1.331   1.308 -0.023 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.082 -0.023 1 7
NSe Nitrogen monoselenide rN=Se 1.652   1.630 -0.022 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.087 -0.022 2 8
AsH3 Arsine rAsH 1.511 ±0.000 1.489 -0.022 1 2
H2Se Hydrogen selenide rSeH 1.460   1.438 -0.022 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.484 -0.022 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.084 -0.021 2 5
C5H8 Ethenylcyclopropane rCH 1.099   1.079 -0.020 1 6
F2O Difluorine monoxide rFO 1.405   1.385 -0.020 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.905 -0.020 1 4
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
B2H6 Diborane rBH 1.200   1.181 -0.019 1 5
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.302 -0.019 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.396 -0.019 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.430 -0.019 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.678 -0.019 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.478 -0.019 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.916 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.135 -0.018 1 2
C2H2O2 Ethanedial rCC 1.526   1.508 -0.018 1 2
HS+ sulfur monohydride cation rSH 1.374   1.357 -0.018 1 2
C10H8 Azulene rC:C 1.414   1.397 -0.018 7 9
CH3CH2CHO Propanal rCH 1.103   1.085 -0.018 1 6
CH Methylidyne rCH 1.120   1.103 -0.017 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.692 -0.017 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.140 -0.017 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.405 -0.017 1 2
CH3CH2CHO Propanal rCC 1.509   1.492 -0.017 2 3
CH2NH Methanimine rCH 1.103   1.086 -0.017 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.381 -0.017 1 3
BN boron nitride rB=N 1.325   1.309 -0.016 1 2
CH3ONO Methyl nitrite rCH 1.102   1.086 -0.016 1 4
CH2 Methylene rCH 1.085   1.069 -0.016 1 2
B2H6 Diborane rBH 1.320   1.304 -0.016 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.464 -0.016 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.499 -0.016 1 3
BH Boron monohydride rBH 1.232   1.217 -0.016 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.738 -0.015 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.355 -0.015 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.075 -0.015 1 4
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
CH3CH2CH2CH3 Butane rCC 1.531   1.516 -0.015 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.460 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.014 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.511 -0.014 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.494 -0.014 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.458 -0.013 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.523 -0.013 1 2
MgH magnesium monohydride rMgH 1.730   1.716 -0.013 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.502 -0.013 5 6
C8H8 cubane rCH 1.097   1.084 -0.013 1 9
CH3CHO Acetaldehyde rCH 1.114   1.101 -0.013 1 4
F2 Fluorine diatomic rFF 1.412   1.399 -0.013 1 2
MgO magnesium oxide rMgO 1.749   1.736 -0.013 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.513 -0.012 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.078 -0.012 1 3
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
Br2 Bromine diatomic rBrBr 2.281   2.269 -0.012 1 2
N3 azide radical rNN 1.181   1.169 -0.012 1 2
CH3CH2OH Ethanol rCH 1.098   1.086 -0.012 1 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.078 -0.012 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.414 -0.012 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.079 -0.011 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.585 -0.011 2 5
NH3BF3 Amminetrifluoroboron rBN 1.673   1.662 -0.011 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.685 -0.010 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.088 -0.010 3 7
NaH sodium hydride rNaH 1.887 ±0.000 1.876 -0.010 1 2
NH2F monofluoroamine rNF 1.433   1.423 -0.010 1 2
CH3NC methyl isocyanide rCH 1.094   1.084 -0.010 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.090 -0.010 3 6
CH2CO Ketene rCH 1.083   1.073 -0.010 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.334 -0.010 2 3
CH3OCHO methyl formate rCO 1.437   1.427 -0.010 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.378 -0.010 1 4
C4H6 Cyclobutene rCC 1.517   1.507 -0.010 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.154 -0.010 1 2
CH3OCHO methyl formate rCH 1.101   1.091 -0.010 3 8
NH Imidogen rNH 1.036   1.027 -0.010 1 2
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
CH3CH2CHO Propanal rCC 1.523   1.514 -0.009 1 2
B2 Boron diatomic rBB 1.590   1.581 -0.009 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.317 -0.009 1 2
BH3 boron trihydride rBH 1.190   1.181 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
CH3ONO Methyl nitrite rCH 1.090   1.081 -0.009 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.082 -0.009 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.009 -0.009 2 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.305 -0.009 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.079 -0.009 2 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.009 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.638 -0.009 1 2
OH Hydroxyl radical rOH 0.970   0.961 -0.008 1 2
C10H8 Azulene rC:C 1.398   1.390 -0.008 1 3
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.090 -0.008 2 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.082 -0.008 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.074 -0.008 2 5
CH3NO nitrosomethane rCH 1.094   1.086 -0.008 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.751 -0.008 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.362 -0.008 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.083 -0.008 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
HClO4 perchloric acid rOH 0.980   0.973 -0.007 3 6
PH phosphorus monohydride rPH 1.422   1.415 -0.007 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.457 -0.007 1 2
C3H6 Cyclopropane rCH 1.083   1.076 -0.007 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.498 -0.007 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.770 -0.007 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.086 -0.007 4 8
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.074 -0.007 1 2
C2H2 Acetylene rCH 1.063   1.056 -0.007 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.760 -0.007 1 4
HNO3 Nitric acid rNO 1.406   1.399 -0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.087 -0.007 4 10
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.686 -0.007 1 2
C3H8 Propane rCH 1.096   1.089 -0.007 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.088 -0.007 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.670 -0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.093 -0.006 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.079 -0.006 1 2
CH3ONO Methyl nitrite rCO 1.437   1.431 -0.006 1 2
C3H4 cyclopropene rCH 1.088   1.082 -0.006 1 6
C4H6 Cyclobutene rCH 1.094   1.088 -0.006 3 7
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
HS- mercapto anion rSH 1.343   1.337 -0.006 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.174 -0.006 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.351 -0.006 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.399 -0.006 2 9
HS Mercapto radical rSH 1.341   1.335 -0.006 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.071 -0.006 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.076 -0.006 1 4
C4H8 cyclobutane rCH 1.093   1.088 -0.006 1 5
DS Mercapto-d rSD 1.341   1.335 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
C4H8 cyclobutane rCH 1.091   1.086 -0.005 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.086 -0.005 2 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.455 -0.005 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.310 -0.005 1 2
CH3NO nitrosomethane rCH 1.092   1.087 -0.005 1 5
C4H6 Cyclobutene rCH 1.083   1.078 -0.005 1 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.131 -0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.488 -0.005 2 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.693 -0.005 1 3
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 4 7
CH3CHS Thioacetaldehyde rCH 1.089   1.084 -0.005 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.500 -0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.004 1 2
CH3OCHO methyl formate rCH 1.086   1.082 -0.004 1 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.407 -0.004 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.058 -0.004 4 5
C10H8 naphthalene rC:C 1.410   1.406 -0.004 2 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.071 -0.004 2 6
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.162 -0.004 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.087 -0.004 2 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.004 1 2
CH3OCHO methyl formate rCO 1.334   1.330 -0.004 2 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.271 -0.004 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.069 -0.004 5 8
C2H5F fluoroethane rCH 1.090 ±0.007 1.086 -0.004 2 7
CH3CCH propyne rCH 1.060   1.056 -0.004 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.088 -0.004 3 9
CH3COCl Acetyl Chloride rC=O 1.187   1.184 -0.003 1 3
C2H3Cl Ethene, chloro- rCH 1.079   1.076 -0.003 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.089 -0.003 3 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.083 -0.003 2 7
C10H8 Azulene rCH 1.084   1.081 -0.003 4 14
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.168 -0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.326 -0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.264 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.089 -0.003 1 3
CH3CHO Acetaldehyde rCH 1.086   1.084 -0.002 2 5
CH2CHF Ethene, fluoro- rCH 1.077   1.075 -0.002 2 5
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.080 -0.002 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.088 -0.002 1 3
C10H8 Azulene rCH 1.080   1.078 -0.002 9 17
LiNH2 lithium amide rLiN 1.736 ±0.003 1.734 -0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.222 -0.002 1 2
C3H6 Cyclopropane rCC 1.501   1.499 -0.002 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.011 -0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.091 -0.001 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.638 -0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 5
C2H3 vinyl rCH 1.085   1.084 -0.001 2 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.627 -0.001 1 2
CS carbon monosulfide rC#S 1.535   1.534 -0.001 1 2
CH3CH2OH Ethanol rCH 1.088   1.087 -0.001 1 5
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.730 -0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.084 -0.001 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.087 -0.001 4 6
CHONH2 formamide rNH 1.001   1.001 0.000 3 6
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.443 0.000 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.345 0.000 2 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.084 0.000 1 2
ClCN chlorocyanogen rCCl 1.629   1.629 0.000 1 2
SiH2F2 difluorosilane rSiH 1.462   1.461 0.000 1 4
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.971 0.001 1 3
C10H8 Azulene rCH 1.081   1.082 0.001 1 11
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.086 0.001 1 5
CH3CH2O Ethoxy radical rCH 1.086   1.087 0.001 1 4
CCl2O Phosgene rC=O 1.177   1.178 0.001 1 2
C10H8 Azulene rCH 1.083   1.084 0.001 5 15
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
GeF Germanium monofluoride rFGe 1.745   1.747 0.002 1 2
ClCN chlorocyanogen rC#N 1.161   1.163 0.002 2 3
CHONH2 formamide rNH 1.001   1.003 0.002 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.086 0.002 3 9
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.417 0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.003 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.175 0.003 1 2
Si2 Silicon diatomic rSiSi 2.246   2.249 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
HOBr Hypobromous acid rOH 0.961   0.964 0.003 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.003 1 2
C3H7N Cyclopropylamine rCH 1.080   1.084 0.004 1 2
SF Monosulfur monofluoride rSF 1.599   1.603 0.004 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.766 0.004 1 3
CCl2O Phosgene rCCl 1.737   1.740 0.004 2 3
BO boron monoxide rB=O 1.205   1.208 0.004 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.004 1 3
Cl2 Chlorine diatomic rClCl 1.988   1.992 0.004 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.186 0.004 6 7
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.670 0.004 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
C10H8 Azulene rC:C 1.377   1.382 0.005 5 7
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.779 0.005 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.355 0.005 1 4
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.018 0.005 1 2
OCSe Carbonyl selenide rC=O 1.159   1.164 0.005 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.171 0.005 2 3
CH3CH2OH Ethanol rCH 1.086   1.091 0.005 2 8
C4H8O2 Ethyl acetate rC=O 1.203   1.208 0.005 2 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.600 0.005 1 2
SCl sulfur monochloride rSCl 1.975   1.981 0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.312 0.005 1 2
LiO lithium oxide rLiO 1.688   1.694 0.005 1 2
C10H8 Azulene rC:C 1.484   1.489 0.005 7 8
C2H2 Acetylene rC#C 1.203   1.208 0.006 1 2
C2H Ethynyl radical rCH 1.047   1.053 0.006 1 3
NH2CONH2 Urea rNH 0.998   1.004 0.006 4 8
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.102 0.006 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.027 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.584 0.007 1 5
SiH3Cl chlorosilane rSiCl 2.051   2.059 0.008 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.185 0.008 1 2
PO Phosphorus monoxide rP=O 1.476   1.485 0.009 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.807 0.009 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.864 0.009 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.097 0.009 2 7
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.071 0.010 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.305 0.010 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.617 0.010 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.268 0.010 1 2
C3H5 Allyl radical rCH 1.069   1.080 0.011 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.065 0.011 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.508 0.011 1 2
C2 Carbon diatomic rC=C 1.243   1.254 0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.219 0.011 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.070 0.012 1 3
NO+ nitric oxide cation rN=O 1.066   1.078 0.012 1 2
C5H8O Cyclopentanone rCC 1.504   1.516 0.012 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.045 0.012 1 4
N2 Nitrogen diatomic rN#N 1.098   1.110 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.557 0.012 1 4
N(CH3)3 Trimethylamine rCH 1.088   1.100 0.012 2 5
As2 Arsenic diatomic rAs#As 2.103   2.115 0.013 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.609 0.013 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.547 0.013 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.727 0.013 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.942 0.013 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.904 0.013 1 2
PF2 Phosphorus difluoride rPF 1.579   1.592 0.013 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.659 0.013 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.081 0.014 1 2
BeO beryllium oxide rBe=O 1.331   1.345 0.014 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.941 0.015 1 2
SiH3F monofluorosilane rSiF 1.595   1.610 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.656 0.015 1 3
GeO Germanium monoxide rOGe 1.625   1.640 0.015 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.555 0.016 1 5
SO Sulfur monoxide rS=O 1.481   1.497 0.016 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.036 0.016 1 3
SiF silicon monofluoride rSiF 1.604   1.622 0.017 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.603 0.018 1 3
NaLi lithium sodium rLiNa 2.889   2.907 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.018 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.480 0.018 1 2
SSO Disulfur monoxide rS=S 1.884   1.903 0.019 2 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.630 0.019 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.432 0.019 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.610 0.020 1 2
C3O2 Carbon suboxide rC=O 1.146   1.166 0.020 2 4
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
P2 Phosphorus diatomic rP#P 1.893   1.914 0.021 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.426 0.022 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.454 0.023 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.677 0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.912 0.023 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.533 0.023 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.385 0.024 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.731 0.025 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.156 0.026 1 2
SSO Disulfur monoxide rS=O 1.456   1.483 0.027 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.741 0.028 1 4
C3H4O Cyclopropanone rCC 1.575   1.606 0.031 3 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.634 0.031 1 3
PN Phosphorus mononitride rP#N 1.491   1.523 0.032 1 2
PS phosphorus sulfide rP=S 1.900   1.932 0.032 1 2
O2+ diatomic oxygen cation rOO 1.116   1.149 0.033 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.458 0.034 1 2
Li2 Lithium diatomic rLiLi 2.673   2.713 0.040 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.512 0.045 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.502 0.054 5 6
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.261 0.221 1 3
C4H10O Methyl propyl ether rCH 1.099   1.407 0.308 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 2.083 0.987 1 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 2.348 1.246 1 6
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 2.481 1.403 3 8
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 2.730 1.639 3 9
365 molecules.