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Average Bond Length Differences by Model Chemistry

Calculated at mPW1PW91/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
CuF Copper monofluoride rCuF 1.745 ±0.000 1.596 -0.148 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.903 -0.148 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.826 -0.100 1 2
CuH Copper monohydride rCuH 1.463   1.367 -0.096 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.434 -0.068 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.728 -0.047 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
KF Potassium Fluoride rKF 2.171 ±0.000 2.126 -0.045 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.202 -0.044 1 2
LiOH lithium hydroxide rLiO 1.582   1.538 -0.044 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.525 -0.039 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.091 -0.035 3 7
MgOH magnesium hydroxide rMgO 1.767   1.732 -0.035 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.522 -0.024 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.712 -0.024 1 2
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
AlBr Aluminum monobromide rAlBr 2.295   2.272 -0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.516 -0.020 1 5
C6H5OCH3 Anisole rCO 1.399   1.379 -0.020 1 7
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.093 -0.018 3 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.098 -0.017 2 6
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.255 -0.017 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
As4 Arsenic tetramer rAsAs 2.435   2.419 -0.016 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
HS+ sulfur monohydride cation rSH 1.374   1.361 -0.013 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.308 -0.013 1 2
LiO lithium oxide rLiO 1.688   1.676 -0.012 1 2
Br2 Bromine diatomic rBrBr 2.281   2.269 -0.012 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.762 -0.012 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.922 -0.010 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.932 -0.010 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.339 -0.010 1 2
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.161 -0.009 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.321 -0.008 1 2
P2 Phosphorus diatomic rP#P 1.893   1.885 -0.008 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.817 -0.008 1 2
C2H Ethynyl radical rC#C 1.217   1.209 -0.008 1 2
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
C10H8 Azulene rC:C 1.414   1.407 -0.007 7 9
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.070 -0.007 1 2
CH2NN diazomethane rC=N 1.300   1.293 -0.007 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
As2 Arsenic diatomic rAs#As 2.103   2.097 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.086 -0.006 2 7
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.347 -0.005 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.356 -0.005 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.287 -0.005 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.091 -0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.086 -0.005 3 9
C10H8 Azulene rC:C 1.398   1.393 -0.005 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.642 -0.004 1 2
CH3NO nitrosomethane rCH 1.094   1.090 -0.004 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.651 -0.004 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
C5H8 Ethenylcyclopropane rCC 1.475   1.472 -0.003 1 2
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
C4H8O2 Ethyl acetate rCC 1.508   1.505 -0.003 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.163 -0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.072 -0.003 2 6
PS phosphorus sulfide rP=S 1.900   1.897 -0.003 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.262 -0.003 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.852 -0.002 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.088 -0.002 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 4 7
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.772 -0.002 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 4
C3H3NO Oxazole rCH 1.073 ±0.001 1.071 -0.002 5 8
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.438 -0.002 1 2
SiC silicon monocarbide rCSi 1.722   1.720 -0.002 1 2
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.809 -0.001 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.336 -0.001 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
C10H8 Azulene rCH 1.080   1.079 0.000 9 17
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
C4H8 cyclobutane rCH 1.093   1.093 0.000 1 5
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.553 0.000 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.000 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 0.000 1 2
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.094 0.000 4 10
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
C6H5OH phenol rCH 1.082   1.082 0.000 4 11
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 0.000 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.103 0.001 1 6
C2H2 Acetylene rC#C 1.203   1.203 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C3H8 Propane rCH 1.096   1.097 0.001 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.093 0.001 4 11
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.101 0.001 3 8
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.526 0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.100 0.001 1 6
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.472 0.001 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.714 0.001 1 4
C10H8 Azulene rC:C 1.405 ±0.001 1.406 0.001 2 9
IBr Iodine monobromide rBrI 2.469 ±0.000 2.470 0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.159 0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.779 0.002 1 4
C10H8 Azulene rCH 1.084   1.086 0.002 4 14
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.428 0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.002 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.755 0.002 1 2
C3H4O Cyclopropanone rCC 1.575   1.577 0.002 3 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.932 0.002 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.512 0.002 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.053 0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
C7H16 heptane rCC 1.534   1.537 0.003 1 2
CH2NN diazomethane rCH 1.075   1.078 0.003 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
NH3BF3 Amminetrifluoroboron rBN 1.673   1.676 0.003 1 2
GeF Germanium monofluoride rFGe 1.745   1.748 0.003 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.698 0.003 1 3
LiOH lithium hydroxide rOH 0.969   0.973 0.003 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.518 0.003 5 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.100 0.004 1 5
PF5 Phosphorus pentafluoride rFP 1.577   1.581 0.004 1 5
D2 Deuterium diatomic rDD 0.742   0.746 0.004 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.096 0.004 3 6
H2 Hydrogen diatomic rHH 0.741   0.746 0.004 1 2
HD Deuterium hydride rDH 0.741   0.746 0.004 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.094 0.005 4 10
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
C10H8 naphthalene rC:C 1.410   1.415 0.005 2 3
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
HeH+ Helium hydride cation rHHe 0.790   0.795 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.716 0.005 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.091 0.005 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.698 0.005 1 2
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
C10H8 Azulene rCH 1.083   1.088 0.006 5 15
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.479 0.006 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.486 0.006 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.930 0.006 1 3
C10H8 Azulene rCH 1.081   1.087 0.006 1 11
CH3CH2CH2CH3 Butane rCC 1.531   1.537 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.084 0.006 3 8
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.438 0.006 1 2
PN Phosphorus mononitride rP#N 1.491   1.497 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
SSO Disulfur monoxide rS=S 1.884   1.890 0.006 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.006 1 3
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.167 0.006 2 3
SiH3Cl chlorosilane rSiH 1.475   1.481 0.006 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.653 0.006 1 2
S2 Sulfur diatomic rS=S 1.889   1.896 0.006 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.006 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.040 0.007 1 4
PH phosphorus monohydride rPH 1.422   1.429 0.007 1 2
CN Cyano radical rC#N 1.172   1.179 0.007 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.093 0.007 3 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.482 0.007 1 2
HS Mercapto radical rSH 1.341   1.348 0.007 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.603 0.007 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.543 0.007 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.987 0.007 6 8
SiF silicon monofluoride rSiF 1.604   1.612 0.007 1 2
C6H5OH phenol rCH 1.076   1.083 0.007 3 10
C6H6 Fulvene rCC 1.476 ±0.008 1.484 0.008 5 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.092 0.008 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.552 0.008 3 4
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.512 0.008 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.127 0.008 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.062 0.008 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.094 0.008 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.933 0.008 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.093 0.008 1 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.283 0.008 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.740 0.009 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.829 0.009 1 2
C10H8 Azulene rC:C 1.377   1.386 0.009 5 7
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.546 0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.283 0.009 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.469 0.009 1 2
CHONH2 formamide rNH 1.001   1.010 0.009 3 6
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.430 0.009 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.071 0.009 1 2
BS boron sulfide rBS 1.609   1.619 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.146 0.010 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.540 0.010 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.010 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.339 0.010 1 4
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.985 0.011 1 2
C4H6O Cyclobutanone rCC 1.556   1.567 0.011 3 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.535 0.011 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.546 0.011 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.601 0.011 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.481 0.011 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.460 0.011 1 2
CHONH2 formamide rNH 1.001   1.013 0.012 3 5
SiH Silylidyne rSiH 1.520   1.532 0.012 1 2
CS carbon monosulfide rC#S 1.535   1.547 0.012 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
HS- mercapto anion rSH 1.343   1.355 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.079 0.012 1 2
N2 Nitrogen diatomic rN#N 1.098   1.110 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.888 0.013 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.025 0.013 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.428 0.014 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.519 0.014 1 2
NO+ nitric oxide cation rN=O 1.066   1.080 0.014 1 2
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
SiH2F2 difluorosilane rSiH 1.462   1.476 0.015 1 4
CH3CH2O Ethoxy radical rCH 1.088   1.103 0.015 2 7
Cl2+ chlorine diatomic cation rClCl 1.892   1.907 0.015 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.015 1 2
SCl sulfur monochloride rSCl 1.975   1.991 0.016 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.544 0.016 1 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.342 0.016 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.525 0.016 2 3
PF2 Phosphorus difluoride rPF 1.579   1.595 0.016 1 2
C6H5OCH3 Anisole rCO 1.433   1.449 0.016 7 8
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
C6H5OH phenol rCO 1.364   1.380 0.016 1 7
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.582 0.017 3 4
CH2NN diazomethane rN=N 1.139   1.156 0.017 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.460 0.017 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.367 0.017 1 4
C3H6 Cyclopropane rCC 1.501   1.518 0.017 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.387 0.017 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.018 1 2
H2Se Hydrogen selenide rSeH 1.460   1.478 0.018 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.953 0.018 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.077 0.018 1 3
I2 Iodine diatomic rII 2.665   2.684 0.018 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.481 0.019 1 2
BeF Beryllium monofluoride rBeF 1.361   1.380 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.032 0.019 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.223 0.020 2 4
N3 azide radical rNN 1.181   1.201 0.020 1 2
BH Boron monohydride rBH 1.232   1.252 0.020 1 2
C10H8 Azulene rC:C 1.484   1.504 0.020 7 8
C2H5F fluoroethane rCF 1.398 ±0.007 1.418 0.020 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.151 0.020 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.365 0.021 2 3
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.727 0.021 1 2
CH2CO Ketene rC=O 1.162   1.183 0.021 2 3
AlO Aluminum monoxide rAlO 1.618   1.639 0.021 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.788 0.021 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.676 0.021 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.606 0.021 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.697 0.021 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.087 0.021 1 4
BeH beryllium monohydride rBeH 1.343   1.364 0.021 1 2
HClO4 perchloric acid rOH 0.980   1.001 0.021 3 6
BN boron nitride rB=N 1.325   1.346 0.021 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.213 0.021 2 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.489 0.022 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.547 0.022 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.014 0.022 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.635 0.023 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.151 0.023 1 2
CH Methylidyne rCH 1.120   1.143 0.023 1 2
C4H6O Cyclobutanone rCC 1.527   1.550 0.023 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.447 0.023 1 2
AlN Aluminum nitride rN#Al 1.786   1.810 0.024 1 2
AlC Aluminum carbide rC=Al 1.955   1.979 0.024 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.558 0.024 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.196 0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.242 0.025 2 5
AsH3 Arsine rAsH 1.511 ±0.000 1.536 0.025 1 2
HOBr Hypobromous acid rBrO 1.834   1.859 0.025 2 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.576 0.025 3 6
BeO beryllium oxide rBe=O 1.331   1.356 0.026 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.026 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.383 0.026 1 2
PO Phosphorus monoxide rP=O 1.476   1.502 0.026 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.000 0.026 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.342 0.026 1 3
GeO Germanium monoxide rOGe 1.625   1.651 0.027 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.021 0.027 1 2
IF Iodine monofluoride rFI 1.910   1.938 0.028 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.915 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
F2 Fluorine diatomic rFF 1.412   1.440 0.028 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.669 0.028 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.398 0.028 1 5
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.442 0.028 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.681 0.029 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.374 0.029 2 3
CI4 tetraiodomethane rCI 2.157 ±0.010 2.186 0.029 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.444 0.029 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.997 0.030 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.461 0.030 1 2
MgOH magnesium hydroxide rOH 0.940   0.970 0.030 1 3
SSO Disulfur monoxide rS=O 1.456   1.486 0.030 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.443 0.030 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.695 0.030 1 2
BO boron monoxide rB=O 1.205   1.235 0.030 1 2
MgH magnesium monohydride rMgH 1.730   1.760 0.030 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.640 0.031 1 2
CH3ONO Methyl nitrite rCO 1.437   1.468 0.031 1 2
C5H8O Cyclopentanone rCC 1.504   1.535 0.031 2 3
GeH germylidene rGeH 1.588   1.619 0.031 1 2
HO2 Hydroperoxy radical rOH 0.971   1.002 0.031 1 3
H2O Water rOH 0.958 ±0.000 0.989 0.032 1 2
BeCl beryllium monochloride rBeCl 1.797   1.829 0.032 1 2
NH Imidogen rNH 1.036   1.069 0.033 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.684 0.033 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.640 0.033 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.445 0.034 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.690 0.034 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.362 0.034 1 3
SbH3 Stibine rSbH 1.700 ±0.000 1.734 0.034 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.170 0.034 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.188 0.034 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.386 0.035 1 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.550 0.035 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.536 0.036 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.688 0.036 1 2
HOBr Hypobromous acid rOH 0.961   0.998 0.037 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.179 0.037 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.201 0.037 1 2
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.583 0.038 1 4
LiI Lithium Iodide rLiI 2.392 ±0.000 2.430 0.038 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.535 0.038 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.802 0.040 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.579 0.040 1 5
OH Hydroxyl radical rOH 0.970   1.010 0.041 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.362 0.041 1 2
B2 Boron diatomic rBB 1.590   1.632 0.042 1 2
NH2F monofluoroamine rNF 1.433   1.475 0.042 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.225 0.043 6 7
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.450 0.043 2 3
C4H8O2 1,3-Dioxane rCO 1.393   1.436 0.043 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.638 0.043 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.699 0.043 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.310 0.043 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.559 0.043 4 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.683 0.043 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.790 0.043 1 3
PO- phosphorus monoxide anion rOP 1.540   1.583 0.043 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.224 0.044 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.246 0.044 2 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.961 0.044 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.742 0.044 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.765 0.044 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.961 0.044 1 2
SO Sulfur monoxide rS=O 1.481   1.526 0.044 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.552 0.045 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.673 0.045 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.741 0.045 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.976 0.046 2 3
CF Fluoromethylidyne rCF 1.276   1.324 0.048 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.452 0.048 1 4
TeO Tellurium monoxide rO=Te 1.825   1.876 0.051 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.066 0.052 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.742 0.053 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.656 0.053 1 3
CCl carbon monochloride rCCl 1.649   1.704 0.055 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.076 0.056 1 2
CCl2 dichloromethylene rCCl 1.711   1.767 0.056 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.033 0.057 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.655 0.059 2 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.026 0.059 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.657 0.061 1 2
HNO3 Nitric acid rNO 1.406   1.469 0.063 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.451 0.063 1 4
BrO Bromine monoxide rOBr 1.718   1.781 0.063 1 2
FO Oxygen monofluoride rFO 1.354   1.421 0.066 1 2
CH3ONO Methyl nitrite rNO 1.398   1.465 0.067 2 6
O2+ diatomic oxygen cation rOO 1.116   1.184 0.068 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.518 0.070 5 6
NF nitrogen fluoride rNF 1.317   1.388 0.071 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.738 0.071 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.316 0.074 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.335 0.077 1 2
HO2 Hydroperoxy radical rOO 1.331   1.412 0.082 1 2
O2 Oxygen diatomic rO=O 1.208   1.289 0.082 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.693 0.083 1 2
OH- hydroxide anion rOH 0.964   1.050 0.086 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.803 0.089 1 3
NaLi lithium sodium rLiNa 2.889   2.979 0.090 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.686 0.092 1 2
Li2 Lithium diatomic rLiLi 2.673   2.766 0.093 1 2
Cu2 Copper diatomic rCuCu 2.220   2.333 0.113 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.440 0.139 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.225 0.144 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.167 0.165 1 2
CaCl calcium monochloride rClCa 2.437   2.608 0.171 1 2
CaO Calcium monoxide rOCa 1.822   2.037 0.215 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   1.444 0.345 1 2
456 molecules.