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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/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.094 -0.436 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.988 -0.090 1 2
PS phosphorus sulfide rP=S 1.900   1.817 -0.083 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.710 -0.066 1 2
CuH Copper monohydride rCuH 1.463   1.402 -0.060 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.672 -0.052 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.611 -0.044 1 2
CN Cyano radical rC#N 1.172   1.129 -0.042 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.222 -0.042 1 2
C2H Ethynyl radical rC#C 1.217   1.178 -0.039 1 2
C6H5OCH3 Anisole rCO 1.399   1.362 -0.037 1 7
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.090 -0.036 3 7
CuF Copper monofluoride rCuF 1.745 ±0.000 1.716 -0.029 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
HO2 Hydroperoxy radical rOO 1.331   1.308 -0.022 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.022 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.993 -0.021 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.959 -0.021 6 8
NH2F monofluoroamine rNF 1.433   1.412 -0.021 1 2
SiC silicon monocarbide rCSi 1.722   1.701 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.091 -0.020 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.300 -0.020 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.309 -0.020 1 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.515 -0.020 1 2
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.134 -0.019 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.461 -0.019 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.454 -0.019 1 3
HS+ sulfur monohydride cation rSH 1.374   1.356 -0.018 1 2
C6H5OCH3 Anisole rCO 1.433   1.415 -0.018 7 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.458 -0.017 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.510 -0.015 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.418 -0.014 4 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
C9H8 Indene rCC 1.415 ±0.170 1.402 -0.013 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
KF Potassium Fluoride rKF 2.171 ±0.000 2.160 -0.011 1 2
BN boron nitride rB=N 1.325   1.314 -0.011 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.339 -0.011 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.207 -0.010 2 5
HCCl Chloromethylene rCH 1.119 ±0.036 1.108 -0.010 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
HClO4 perchloric acid rOH 0.980   0.970 -0.010 3 6
GeH germylidene rGeH 1.588   1.578 -0.010 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.361 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.009 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.389 -0.009 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.335 -0.009 2 3
C10H8 Azulene rC:C 1.414   1.406 -0.008 7 9
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.489 -0.008 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.441 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
NF nitrogen fluoride rNF 1.317   1.309 -0.008 1 2
PO Phosphorus monoxide rP=O 1.476   1.468 -0.008 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.497 -0.008 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.407 -0.008 1 2
C7H16 heptane rCC 1.534   1.527 -0.007 1 2
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.504 -0.006 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.538 -0.006 3 4
SiH4 Silane rSiH 1.480 ±0.000 1.473 -0.006 1 2
H2Se Hydrogen selenide rSeH 1.460   1.454 -0.006 1 2
C8H8 cubane rCH 1.097   1.091 -0.006 1 9
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.641 -0.006 1 2
LiOH lithium hydroxide rLiO 1.582   1.576 -0.006 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.364 -0.006 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.309 -0.006 1 2
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.691 -0.005 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.912 -0.005 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.731 -0.005 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.409 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.086 -0.005 3 9
HeH+ Helium hydride cation rHHe 0.790   0.785 -0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
PH phosphorus monohydride rPH 1.422   1.418 -0.005 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.520 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.005 2 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.088 -0.004 2 7
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.913 -0.004 1 2
N3 azide radical rNN 1.181   1.177 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.407 -0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
OH Hydroxyl radical rOH 0.970   0.966 -0.004 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.017 -0.004 1 2
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
CF Fluoromethylidyne rCF 1.276   1.273 -0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
BeH beryllium monohydride rBeH 1.343   1.339 -0.003 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.648 -0.003 1 2
HS Mercapto radical rSH 1.341   1.338 -0.003 1 2
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.512 -0.003 5 6
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 4
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.512 -0.003 4 5
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.313 -0.003 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.457 -0.003 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.931 -0.003 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.096 -0.002 2 6
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.100 -0.002 1 6
C4H8O2 Ethyl acetate rCC 1.508   1.506 -0.002 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.607 -0.002 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.355 -0.002 1 2
NH Imidogen rNH 1.036   1.034 -0.002 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.088 -0.002 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.751 -0.002 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.002 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.093 -0.002 1 4
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
HO2 Hydroperoxy radical rOH 0.971   0.969 -0.002 1 3
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
HNO3 Nitric acid rNO 1.406   1.405 -0.001 1 2
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.241 -0.001 1 2
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
C5H8 Ethenylcyclopropane rCC 1.475   1.474 -0.001 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.387 -0.001 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.708 -0.001 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.420 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
SiH2F2 difluorosilane rSiH 1.462   1.460 -0.001 1 4
Cu2 Copper diatomic rCuCu 2.220   2.219 -0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.274 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
LiH Lithium Hydride rLiH 1.595 ±0.000 1.594 -0.001 1 2
BH Boron monohydride rBH 1.232   1.231 -0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
F2 Fluorine diatomic rFF 1.412   1.412 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.092 0.000 4 11
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.942 0.000 1 2
BH3 boron trihydride rBH 1.190   1.190 0.000 1 2
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.099 0.000 1 6
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.515 0.000 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.086 0.001 1 2
CH3NO nitrosomethane rCH 1.092   1.093 0.001 1 5
MgH magnesium monohydride rMgH 1.730   1.731 0.001 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.926 0.001 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.927 0.001 1 2
CH2NN diazomethane rN=N 1.139   1.140 0.001 2 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.328 0.001 1 2
C10H8 Azulene rC:C 1.398   1.399 0.001 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.181 0.001 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.511 0.001 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.101 0.001 3 8
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.001 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.091 0.001 2 7
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
C3H4 cyclopropene rCH 1.088   1.090 0.002 1 6
H2CS Thioformaldehyde rC=S 1.611   1.613 0.002 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.934 0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.053 0.002 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.553 0.002 3 6
C10H8 Azulene rC:C 1.405 ±0.001 1.407 0.002 2 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.094 0.002 3 9
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.099 0.003 1 5
CH2NN diazomethane rCH 1.075   1.078 0.003 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
LiO lithium oxide rLiO 1.688   1.691 0.003 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.087 0.003 1 3
OH- hydroxide anion rOH 0.964   0.967 0.003 1 2
BS boron sulfide rBS 1.609   1.612 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.567 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
BO boron monoxide rB=O 1.205   1.208 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.077 0.003 5 8
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
BeCl beryllium monochloride rBeCl 1.797   1.801 0.004 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.879 0.004 1 2
C10H8 Azulene rCH 1.084   1.088 0.004 4 14
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.447 0.004 1 2
HOBr Hypobromous acid rOH 0.961   0.965 0.004 1 2
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.093 0.004 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.090 0.004 1 5
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.411 0.004 2 3
C10H8 Azulene rCH 1.080   1.084 0.004 9 17
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.355 0.005 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.257 0.005 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.657 0.005 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.700 0.005 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.782 0.005 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.086 0.005 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.767 0.005 1 3
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.135 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.334 0.005 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.929 0.005 1 3
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.006 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.209 0.006 2 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.334 0.006 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.039 0.006 1 4
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.208 0.006 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.084 0.006 3 8
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.006 1 2
CCl carbon monochloride rCCl 1.649   1.656 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.007 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.603 0.007 2 5
C4H8O2 Ethyl acetate rCO 1.345   1.352 0.007 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.500 0.007 2 3
CH3CH2O Ethoxy radical rCH 1.085   1.092 0.007 1 5
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.279 0.007 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.178 0.007 1 2
C10H8 Azulene rCH 1.081   1.089 0.007 1 11
OCSe Carbonyl selenide rC=O 1.159   1.166 0.008 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.103 0.008 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.094 0.008 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.561 0.008 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.180 0.008 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.700 0.008 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.094 0.008 3 5
C10H8 Azulene rCH 1.083   1.091 0.008 5 15
NH3BF3 Amminetrifluoroboron rBN 1.673   1.681 0.008 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.505 0.008 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.402 0.009 1 2
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.267 0.009 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.201 0.009 2 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.939 0.010 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.146 0.010 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.010 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.784 0.010 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.722 0.011 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.607 0.011 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
AlBr Aluminum monobromide rAlBr 2.295   2.306 0.011 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.589 0.012 1 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.073 0.012 1 2
C2H2 Acetylene rC#C 1.203   1.214 0.012 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.024 0.012 1 2
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.427 0.013 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.365 0.013 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.900 0.013 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.760 0.013 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.080 0.013 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.102 0.014 2 7
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.157 0.015 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.982 0.015 1 2
C10H8 Azulene rC:C 1.377   1.392 0.015 5 7
B2 Boron diatomic rBB 1.590   1.605 0.015 1 2
O2 Oxygen diatomic rO=O 1.208   1.223 0.015 1 2
BeF Beryllium monofluoride rBeF 1.361   1.377 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
SF Monosulfur monofluoride rSF 1.599   1.615 0.016 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.398 0.016 1 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.182 0.016 2 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.174 0.017 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.479 0.017 1 2
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
BeO beryllium oxide rBe=O 1.331   1.348 0.017 1 2
CH2NN diazomethane rC=N 1.300   1.318 0.018 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.181 0.018 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.020 0.018 1 2
C10H8 Azulene rC:C 1.484   1.502 0.018 7 8
SiH3F monofluorosilane rSiF 1.595   1.613 0.018 1 2
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
GeF Germanium monofluoride rFGe 1.745   1.764 0.019 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.432 0.019 1 2
NO+ nitric oxide cation rN=O 1.066   1.085 0.019 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.380 0.019 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.750 0.019 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.086 0.020 1 4
SiF silicon monofluoride rSiF 1.604   1.625 0.021 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.323 0.021 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.719 0.021 1 3
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.951 0.021 2 3
N2 Nitrogen diatomic rN#N 1.098   1.119 0.021 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.997 0.021 1 2
GeO Germanium monoxide rOGe 1.625   1.646 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.265 0.022 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.532 0.022 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.077 0.023 1 2
Br2 Bromine diatomic rBrBr 2.281   2.304 0.023 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.688 0.023 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.878 0.023 1 2
PF2 Phosphorus difluoride rPF 1.579   1.603 0.024 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.526 0.024 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.558 0.024 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.615 0.024 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.455 0.024 1 2
As4 Arsenic tetramer rAsAs 2.435   2.460 0.025 1 2
C3O2 Carbon suboxide rC=O 1.146   1.171 0.025 2 4
PF+ phosphorus monofluoride cation rFP 1.500   1.525 0.025 1 2
PO- phosphorus monoxide anion rOP 1.540   1.565 0.025 1 2
C5H8O Cyclopentanone rCC 1.504   1.529 0.025 2 3
HOBr Hypobromous acid rBrO 1.834   1.859 0.025 2 3
CFCl chlorofluoromethylene rCCl 1.714   1.739 0.025 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.681 0.027 1 2
AlO Aluminum monoxide rAlO 1.618   1.644 0.027 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.666 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.634 0.027 1 2
MgOH magnesium hydroxide rMgO 1.767   1.794 0.027 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.734 0.028 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.695 0.029 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.803 0.029 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.559 0.029 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.640 0.029 1 2
BrO Bromine monoxide rOBr 1.718   1.748 0.030 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.676 0.030 1 2
S2 Sulfur diatomic rS=S 1.889   1.919 0.030 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.166 0.030 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.575 0.030 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.498 0.031 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.841 0.031 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.767 0.031 1 2
SO Sulfur monoxide rS=O 1.481   1.513 0.032 1 2
P2 Phosphorus diatomic rP#P 1.893   1.925 0.032 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.628 0.032 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.473 0.033 1 2
AlN Aluminum nitride rN#Al 1.786   1.819 0.033 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.437 0.033 1 4
SSO Disulfur monoxide rS=S 1.884   1.917 0.033 2 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.047 0.034 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.094 0.035 1 3
PN Phosphorus mononitride rP#N 1.491   1.527 0.036 1 2
SSO Disulfur monoxide rS=O 1.456   1.493 0.036 1 2
SCl sulfur monochloride rSCl 1.975   2.012 0.037 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.204 0.038 1 2
O2+ diatomic oxygen cation rOO 1.116   1.154 0.038 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.864 0.039 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.578 0.039 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.028 0.040 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.696 0.040 1 2
CaCl calcium monochloride rClCa 2.437   2.478 0.041 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.635 0.042 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.802 0.043 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.935 0.044 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.468 0.044 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.673 0.044 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.630 0.044 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.769 0.048 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.691 0.050 1 3
As2 Arsenic diatomic rAs#As 2.103   2.154 0.051 1 2
NaLi lithium sodium rLiNa 2.889   2.941 0.052 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.751 0.062 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.512 0.064 5 6
Li2 Lithium diatomic rLiLi 2.673   2.737 0.064 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.783 0.070 1 4
CaO Calcium monoxide rOCa 1.822   1.907 0.085 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.707 0.104 1 3
FO Oxygen monofluoride rFO 1.354   1.498 0.144 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.252 0.212 1 3
C4H10O Methyl propyl ether rCH 1.099   1.408 0.309 1 2
402 molecules.