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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 QCISD/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.100 -0.430 5 13
CuF Copper monofluoride rCuF 1.745 ±0.000 1.648 -0.097 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.853 -0.073 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.210 -0.036 1 2
LiOH lithium hydroxide rLiO 1.582   1.546 -0.035 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.533 -0.031 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.096 -0.030 3 7
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.273 -0.022 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.033 -0.018 1 2
C7H16 heptane rCH 1.121 ±0.007 1.103 -0.018 1 8
CH3CH2CH2CH3 Butane rCH 1.117   1.102 -0.015 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.096 -0.015 3 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.306 -0.015 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.532 -0.014 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.763 -0.011 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.094 -0.011 1 7
HS+ sulfur monohydride cation rSH 1.374   1.364 -0.010 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.089 -0.010 1 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.552 -0.008 3 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.284 -0.008 1 2
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.006 1 2
C9H8 Indene rCC 1.415 ±0.170 1.409 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.072 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.348 -0.004 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.651 -0.004 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.477 -0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
KF Potassium Fluoride rKF 2.171 ±0.000 2.170 -0.002 1 2
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.328 -0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.091 -0.001 2 7
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.645 -0.001 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.535 -0.001 1 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.524 -0.001 1 3
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.095 -0.001 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.736 0.000 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 3
CH3NO nitrosomethane rCH 1.094   1.095 0.001 1 4
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.092 0.001 3 9
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.001 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.775 0.001 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.091 0.001 1 3
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.092 0.002 1 4
Si2 Silicon diatomic rSiSi 2.246   2.248 0.002 1 2
CH2CO Ketene rCH 1.083   1.084 0.002 1 4
PS phosphorus sulfide rP=S 1.900   1.902 0.002 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.777 0.002 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.053 0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
B2H6 Diborane rBH 1.320   1.322 0.002 1 3
CH3NC methyl isocyanide rCH 1.094   1.097 0.003 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.133 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.105 0.003 1 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.098 0.003 2 6
C2H2O2 Ethanedial rCC 1.526   1.529 0.003 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.858 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.004 4 7
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
LiO lithium oxide rLiO 1.688   1.692 0.004 1 2
CH2 Methylene rCH 1.085   1.089 0.004 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.065 0.004 1 2
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.095 0.004 2 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.077 0.004 5 8
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.089 0.004 1 2
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C4H8 cyclobutane rCH 1.093   1.098 0.004 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.098 0.004 4 10
C10H8 Azulene rC:C 1.414   1.419 0.004 7 9
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.105 0.005 3 8
C6H8 1,4-Cyclohexadiene rCH 1.100   1.105 0.005 1 11
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.098 0.005 4 8
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.104 0.005 1 6
CH3NO nitrosomethane rCH 1.092   1.097 0.005 1 5
C3H8 Propane rCH 1.096   1.101 0.005 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.038 0.005 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.097 0.005 4 11
SiS silicon monosulfide rSiS 1.929 ±0.000 1.935 0.005 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.510 0.005 1 2
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
P2 Phosphorus diatomic rP#P 1.893   1.899 0.006 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.073 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.006 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.832 0.007 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.007 4 5
GeF Germanium monofluoride rFGe 1.745   1.752 0.007 1 2
C10H8 Azulene rCH 1.080   1.087 0.007 9 17
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
As4 Arsenic tetramer rAsAs 2.435   2.442 0.007 1 2
SiH3Cl chlorosilane rSiH 1.475   1.482 0.007 1 3
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.719 0.008 1 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.104 0.008 1 5
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
CH3CCH propyne rCH 1.060   1.068 0.008 3 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.561 0.008 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.088 0.008 2 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.026 0.008 2 6
D2 Deuterium diatomic rDD 0.742   0.750 0.008 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.092 0.008 1 3
HD Deuterium hydride rDH 0.741   0.750 0.008 1 2
C10H8 Azulene rCH 1.084   1.092 0.008 4 14
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.100 0.008 3 6
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.941 0.009 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.038 0.009 1 2
SiF silicon monofluoride rSiF 1.604   1.614 0.009 1 2
C10H8 Azulene rC:C 1.398   1.407 0.009 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.086 0.009 2 5
HCCl Chloromethylene rCH 1.119 ±0.036 1.128 0.009 1 3
C2H Ethynyl radical rC#C 1.217   1.226 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.099 0.010 4 10
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.010 1 2
LiOH lithium hydroxide rOH 0.969   0.979 0.010 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.470 0.010 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.787 0.010 1 4
PH phosphorus monohydride rPH 1.422   1.432 0.010 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.098 0.010 4 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.094 0.010 1 2
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.096 0.010 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.010 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.820 0.010 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.010 1 2
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.097 0.011 3 5
CHONH2 formamide rNH 1.001   1.012 0.011 3 6
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.724 0.011 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.953 0.011 1 2
C2H3 vinyl rCH 1.085   1.096 0.011 2 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.601 0.011 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.089 0.011 3 8
SiH Silylidyne rSiH 1.520   1.531 0.011 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.991 0.011 6 8
S2 Sulfur diatomic rS=S 1.889   1.901 0.012 1 2
SiC silicon monocarbide rCSi 1.722   1.734 0.012 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.182 0.012 1 2
C10H8 Azulene rCH 1.081   1.094 0.012 1 11
SiH3F monofluorosilane rSiF 1.595   1.607 0.013 1 2
C10H8 Azulene rCH 1.083   1.095 0.013 5 15
SSO Disulfur monoxide rS=S 1.884   1.897 0.013 2 3
H2CS Thioformaldehyde rC=S 1.611   1.624 0.013 1 2
CHONH2 formamide rNH 1.001   1.014 0.013 3 5
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.744 0.013 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.486 0.013 1 3
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.551 0.013 1 2
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.610 0.014 1 3
HS- mercapto anion rSH 1.343   1.357 0.014 1 2
SiH2F2 difluorosilane rSiH 1.462   1.476 0.014 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.267 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.181 0.015 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.069 0.015 1 2
C2H2 Acetylene rC#C 1.203   1.218 0.015 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.437 0.015 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.420 0.016 2 9
NH2CONH2 Urea rNH 0.998   1.014 0.016 4 8
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.663 0.016 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.377 0.016 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.524 0.016 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.456 0.016 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.530 0.016 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.174 0.017 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.178 0.017 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.492 0.017 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
Br2 Bromine diatomic rBrBr 2.281   2.299 0.017 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.493 0.018 1 2
C2 Carbon diatomic rC=C 1.243   1.261 0.018 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.468 0.020 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.078 0.020 1 3
PF2 Phosphorus difluoride rPF 1.579   1.599 0.020 1 2
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
C7H16 heptane rCC 1.534   1.554 0.020 1 2
C10H8 Azulene rC:C 1.377   1.398 0.021 5 7
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.727 0.021 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.453 0.021 1 2
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
OCSe Carbonyl selenide rC=O 1.159   1.181 0.022 1 2
C5H8 Cyclopentene rCC 1.518   1.540 0.022 2 4
CH3CH2CHO Propanal rCC 1.509   1.531 0.022 2 3
CS carbon monosulfide rC#S 1.535   1.557 0.022 1 2
PN Phosphorus mononitride rP#N 1.491   1.513 0.022 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.897 0.022 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.532 0.022 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.437 0.022 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.537 0.022 5 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.553 0.023 1 2
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
CN Cyano radical rC#N 1.172   1.195 0.023 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.759 0.023 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.554 0.023 1 2
HClO4 perchloric acid rOH 0.980   1.004 0.024 3 6
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.559 0.024 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.719 0.024 1 3
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.090 0.024 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.610 0.025 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.717 0.025 1 2
N2 Nitrogen diatomic rN#N 1.098   1.123 0.025 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.999 0.025 1 2
As2 Arsenic diatomic rAs#As 2.103   2.128 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.561 0.025 1 2
H2Se Hydrogen selenide rSeH 1.460   1.485 0.025 1 2
C10H8 naphthalene rC:C 1.410   1.435 0.025 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.698 0.025 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.038 0.026 1 2
CH3CH2CHO Propanal rCC 1.523   1.549 0.026 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.192 0.026 2 3
NH Imidogen rNH 1.036   1.062 0.026 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.356 0.027 1 4
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.962 0.027 1 2
BH Boron monohydride rBH 1.232   1.260 0.028 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.781 0.028 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.952 0.028 1 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.041 0.028 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.921 0.029 1 2
CH Methylidyne rCH 1.120   1.150 0.030 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.233 0.030 2 4
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.492 0.030 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.501 0.030 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.560 0.030 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.380 0.030 1 4
HOCl hypochlorous acid rOH 0.973 ±0.002 1.004 0.031 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.740 0.031 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.529 0.032 1 2
NO+ nitric oxide cation rN=O 1.066   1.097 0.032 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.556 0.032 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.225 0.033 2 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.169 0.033 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.958 0.033 1 4
SCl sulfur monochloride rSCl 1.975   2.008 0.033 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.544 0.033 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.500 0.033 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.527 0.034 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.477 0.034 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.544 0.034 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.207 0.035 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.163 0.035 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.405 0.035 1 2
CH2CO Ketene rC=O 1.162   1.197 0.035 2 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.199 0.035 1 2
H2O Water rOH 0.958 ±0.000 0.993 0.035 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.515 0.035 1 2
HO2 Hydroperoxy radical rOH 0.971   1.006 0.035 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.802 0.035 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.563 0.035 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.448 0.035 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.466 0.035 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.002 0.035 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.701 0.035 1 2
C3H6 Cyclopropane rCC 1.501   1.536 0.035 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.505 0.036 1 2
B2 Boron diatomic rBB 1.590   1.627 0.037 1 2
BF3 Borane, trifluoro- rBF 1.307   1.345 0.038 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.583 0.038 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.973 0.039 1 2
HNCO Isocyanic acid rC=O 1.164   1.202 0.039 3 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.154 0.039 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.605 0.040 3 4
N3 azide radical rNN 1.181   1.221 0.040 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.579 0.040 1 5
AlN Aluminum nitride rN#Al 1.786   1.826 0.040 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.454 0.040 1 2
GeH germylidene rGeH 1.588   1.629 0.041 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.592 0.041 3 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.508 0.041 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.682 0.041 1 3
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.698 0.042 1 2
HOBr Hypobromous acid rOH 0.961   1.003 0.042 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.399 0.042 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.543 0.042 1 2
SF Monosulfur monofluoride rSF 1.599   1.642 0.042 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.359 0.043 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.540 0.043 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.372 0.044 1 3
PO Phosphorus monoxide rP=O 1.476   1.520 0.044 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.570 0.045 1 2
CuH Copper monohydride rCuH 1.463   1.507 0.045 1 2
OH Hydroxyl radical rOH 0.970   1.014 0.045 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.962 0.045 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.060 0.045 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.722 0.045 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.962 0.045 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.415 0.046 1 5
C10H8 Azulene rC:C 1.484   1.530 0.046 7 8
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.793 0.046 1 3
IF Iodine monofluoride rFI 1.910   1.956 0.046 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.470 0.046 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.034 0.046 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.561 0.046 1 3
HI Hydrogen iodide rHI 1.609 ±0.000 1.656 0.047 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.398 0.047 1 4
SSO Disulfur monoxide rS=O 1.456   1.504 0.048 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.393 0.048 2 3
C3O2 Carbon suboxide rC=O 1.146   1.194 0.048 2 4
BO boron monoxide rB=O 1.205   1.253 0.048 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.811 0.049 1 3
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.702 0.050 1 2
BN boron nitride rB=N 1.325   1.375 0.050 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.810 0.051 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.466 0.051 1 2
PO- phosphorus monoxide anion rOP 1.540   1.592 0.052 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.319 0.053 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.753 0.053 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.709 0.053 1 2
C5H8O Cyclopentanone rCC 1.504   1.557 0.053 2 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.665 0.053 1 3
HS Mercapto radical rSH 1.341   1.396 0.055 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.776 0.055 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.664 0.057 1 2
SO Sulfur monoxide rS=O 1.481   1.538 0.057 1 2
HOBr Hypobromous acid rBrO 1.834   1.891 0.057 2 3
MgH+ magnesium monohydride cation rMgH 1.652   1.711 0.059 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.748 0.059 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.217 0.060 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.464 0.060 1 4
HOI Hypoiodous acid rOI 1.994 ±0.000 2.055 0.061 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.455 0.062 1 2
I2 Iodine diatomic rII 2.665   2.727 0.062 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.469 0.062 2 3
GeO Germanium monoxide rOGe 1.625   1.688 0.063 1 2
CF Fluoromethylidyne rCF 1.276   1.340 0.064 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.704 0.065 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.572 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.668 0.065 1 3
HCCl Chloromethylene rCCl 1.696 ±0.003 1.762 0.066 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.458 0.067 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.389 0.068 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.060 0.068 1 2
CCl2 dichloromethylene rCCl 1.711   1.780 0.069 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.249 0.069 1 3
NH2F monofluoroamine rNF 1.433   1.503 0.070 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.091 0.070 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.207 0.071 1 2
MgH magnesium monohydride rMgH 1.730   1.801 0.071 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.700 0.071 1 2
F2 Fluorine diatomic rFF 1.412   1.483 0.071 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.229 0.075 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.774 0.077 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.673 0.079 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.732 0.080 1 2
BeO beryllium oxide rBe=O 1.331   1.413 0.082 1 2
TeO Tellurium monoxide rO=Te 1.825   1.907 0.082 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.475 0.087 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.910 0.089 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.170 0.089 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.537 0.089 5 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.609 0.094 4 5
NaLi lithium sodium rLiNa 2.889   2.984 0.095 1 2
HNO3 Nitric acid rNO 1.406   1.504 0.098 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.364 0.100 1 2
OH- hydroxide anion rOH 0.964   1.066 0.102 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.820 0.106 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.705 0.109 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.708 0.112 2 5
CrH Chromium hydride rHCr 1.655 ±0.001 1.767 0.112 1 2
O2 Oxygen diatomic rO=O 1.208   1.320 0.113 1 2
BrO Bromine monoxide rOBr 1.718   1.831 0.113 1 2
FO Oxygen monofluoride rFO 1.354   1.468 0.114 1 2
O2+ diatomic oxygen cation rOO 1.116   1.238 0.121 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.379 0.121 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.718 0.124 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.743 0.132 1 2
HO2 Hydroperoxy radical rOO 1.331   1.473 0.142 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.396 0.154 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.476 0.174 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.214 0.212 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.263 0.223 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.890 0.224 1 2
C4H10O Methyl propyl ether rCH 1.099   1.467 0.368 1 2
394 molecules.