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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 HF/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.085 -0.445 5 13
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.636 -0.168 8 9
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.637 -0.167 5 8
B2 Boron diatomic rBB 1.590   1.430 -0.160 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.337 -0.130 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.962 -0.115 1 2
Si2 Silicon diatomic rSiSi 2.246   2.138 -0.108 1 2
F2 Fluorine diatomic rFF 1.412   1.328 -0.084 1 2
SiC silicon monocarbide rCSi 1.722   1.640 -0.082 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.437 -0.079 4 5
CH3ONO Methyl nitrite rNO 1.398   1.321 -0.077 2 6
CH3NO3 Methyl nitrate rNO 1.402   1.326 -0.076 1 4
HNO3 Nitric acid rNO 1.406   1.332 -0.074 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.175 -0.071 1 2
NH2F monofluoroamine rNF 1.433   1.363 -0.070 1 2
F2O Difluorine monoxide rFO 1.405   1.336 -0.069 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.573 -0.068 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.707 -0.067 1 3
As2 Arsenic diatomic rAs#As 2.103   2.041 -0.061 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.119 -0.061 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 1.935 -0.059 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.664 -0.057 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.550 -0.057 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.074 -0.056 2 7
TeO Tellurium monoxide rO=Te 1.825   1.769 -0.056 1 2
HOBr Hypobromous acid rBrO 1.834   1.779 -0.055 2 3
C5H6 Propellane rCC 1.596 ±0.005 1.542 -0.054 2 5
BH Boron monohydride rBH 1.232   1.179 -0.054 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.506 -0.054 3 5
HOCl hypochlorous acid rClO 1.697 ±0.001 1.645 -0.053 1 3
C5H10 2-Pentene, (E)- rCC 1.576   1.523 -0.053 11 15
O2 Oxygen diatomic rO=O 1.208   1.158 -0.049 1 2
C6H5OCH3 Anisole rCO 1.399   1.351 -0.048 1 7
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.079 -0.047 3 7
N2O3 Dinitrogen trioxide rN=O 1.217   1.170 -0.047 2 5
PO- phosphorus monoxide anion rOP 1.540   1.493 -0.047 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.410 -0.047 2 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.764 -0.046 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.593 -0.046 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.890 -0.045 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.491 -0.045 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.285 -0.044 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.645 -0.044 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.715 -0.043 1 2
PN Phosphorus mononitride rP#N 1.491   1.448 -0.043 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.931 -0.043 1 2
C4H10O Ethoxy ethane rCH 1.100   1.057 -0.043 2 6
N2O3 Dinitrogen trioxide rN=O 1.142   1.099 -0.043 1 3
IF Iodine monofluoride rFI 1.910   1.868 -0.042 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.610 -0.042 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.398 -0.042 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.938 -0.042 6 8
OCSe Carbonyl selenide rC=O 1.159   1.117 -0.042 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.672 -0.041 1 4
SSO Disulfur monoxide rS=O 1.456   1.415 -0.041 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.327 -0.041 1 2
P2 Phosphorus diatomic rP#P 1.893   1.853 -0.041 1 2
C2H2O2 Ethanedial rCH 1.132   1.091 -0.041 1 3
CH2NN diazomethane rC=N 1.300   1.260 -0.040 1 2
LiOH lithium hydroxide rOH 0.969   0.929 -0.040 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.384 -0.040 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.115 -0.039 1 2
FO Oxygen monofluoride rFO 1.354   1.316 -0.038 1 2
SO Sulfur monoxide rS=O 1.481   1.443 -0.038 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.591 -0.037 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.000 -0.037 1 2
BN boron nitride rB=N 1.325   1.289 -0.036 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.076 -0.036 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.549 -0.036 1 3
BeO beryllium oxide rBe=O 1.331   1.296 -0.035 1 2
ClCN chlorocyanogen rC#N 1.161   1.126 -0.035 2 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.428 -0.034 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.316 -0.034 3 5
LiO lithium oxide rLiO 1.688   1.654 -0.034 1 2
C9H8 Indene rCC 1.415 ±0.170 1.381 -0.034 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.511 -0.034 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.365 -0.033 1 3
HF+ hydrogen fluoride cation rHF 1.014   0.981 -0.033 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.613 -0.033 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.337 -0.033 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.355 -0.033 1 4
PO Phosphorus monoxide rP=O 1.476   1.443 -0.033 1 2
C7H16 heptane rCH 1.121 ±0.007 1.088 -0.033 1 8
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.127 -0.033 2 3
PO2 Phosphorus dioxide rP=O 1.467   1.434 -0.033 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.563 -0.033 1 3
SF Monosulfur monofluoride rSF 1.599   1.567 -0.032 1 2
SSO Disulfur monoxide rS=S 1.884   1.852 -0.032 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.170 -0.032 2 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.482 -0.032 3 9
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.383 -0.032 1 2
C6H5OCH3 Anisole rCO 1.433   1.401 -0.032 7 8
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.313 -0.032 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.465 -0.032 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.318 -0.032 1 4
N2 Nitrogen diatomic rN#N 1.098   1.066 -0.032 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.444 -0.031 3 4
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.412 -0.031 1 2
GeO Germanium monoxide rOGe 1.625   1.594 -0.031 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.479 -0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
N3 azide radical rNN 1.181   1.150 -0.031 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.086 -0.031 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.080 -0.031 3 4
HOCl hypochlorous acid rOH 0.973 ±0.002 0.943 -0.031 1 2
C4H10O Ethoxy ethane rCH 1.092   1.062 -0.030 4 10
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.795 -0.030 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.327 -0.030 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.384 -0.030 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.442 -0.030 6 8
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.223 -0.029 1 2
HClO4 perchloric acid rOH 0.980   0.951 -0.029 3 6
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.086 -0.029 2 6
CH3COCl Acetyl Chloride rC=O 1.187   1.158 -0.029 1 3
BH+ boron monohydride cation rBH 1.215   1.186 -0.029 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.153 -0.029 6 7
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.075 -0.029 1 7
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.511 -0.028 1 5
CH2CO Ketene rC=O 1.162   1.134 -0.028 2 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.404 -0.028 4 6
HCCl Chloromethylene rCH 1.119 ±0.036 1.091 -0.028 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.138 -0.028 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.485 -0.028 9 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.321 -0.027 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.078 -0.027 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.082 -0.027 2 8
HO2 Hydroperoxy radical rOO 1.331   1.303 -0.027 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.078 -0.027 2 5
CH2NN diazomethane rCH 1.075   1.048 -0.027 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.151 -0.026 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.329 -0.026 3 5
C5H12O Butane, 1-methoxy- rCO 1.415   1.389 -0.026 3 4
HS+ sulfur monohydride cation rSH 1.374   1.348 -0.026 1 2
S2 Sulfur diatomic rS=S 1.889   1.863 -0.026 1 2
CCl2O Phosgene rC=O 1.177   1.151 -0.026 1 2
C4H10O Ethoxy ethane rCH 1.090   1.064 -0.026 4 12
HOI Hypoiodous acid rOH 0.967 ±0.008 0.941 -0.026 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.155 -0.025 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.074 -0.025 1 6
HO2 Hydroperoxy radical rOH 0.971   0.946 -0.025 1 3
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.184 -0.025 1 6
HNCO Isocyanic acid rC=O 1.164   1.139 -0.024 3 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.529 -0.024 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.321 -0.024 2 3
CP Carbon monophosphide rC#P 1.562   1.538 -0.024 1 2
CS carbon monosulfide rC#S 1.535   1.511 -0.024 1 2
CH3CH2CHO Propanal rCH 1.115   1.091 -0.024 3 10
MgO magnesium oxide rMgO 1.749   1.725 -0.024 1 2
PF2 Phosphorus difluoride rPF 1.579   1.555 -0.024 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.579 -0.024 1 3
PH+ phosphorus monohydride cation rPH 1.435   1.412 -0.023 1 2
C5H5N Pyridine rC:C 1.400   1.377 -0.023 2 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.105 -0.023 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.495 -0.023 3 7
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.149 -0.023 1 2
CH3ONO Methyl nitrite rCH 1.102   1.079 -0.023 1 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.491 -0.023 1 8
CN Cyano radical rC#N 1.172   1.149 -0.023 1 2
BO boron monoxide rB=O 1.205   1.182 -0.023 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.730 -0.023 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.475 -0.022 1 2
CH3CH2CHO Propanal rCH 1.103   1.081 -0.022 1 6
NF nitrogen fluoride rNF 1.317   1.295 -0.022 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.144 -0.022 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.654 -0.022 1 2
C4H4N2 Succinonitrile rCC 1.561   1.539 -0.022 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.246 -0.022 1 2
C2H2 Acetylene rC#C 1.203   1.180 -0.022 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.503 -0.022 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.389 -0.022 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.555 -0.022 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.483 -0.022 1 5
CH3OCHO methyl formate rCO 1.334   1.312 -0.022 2 3
H2CS Thioformaldehyde rC=S 1.611   1.589 -0.022 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.451 -0.022 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.307 -0.022 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.295 -0.021 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.171 -0.021 2 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.644 -0.021 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.293 -0.021 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.513 -0.021 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.203 -0.021 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.991 -0.021 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 0.997 -0.021 2 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.672 -0.021 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.905 -0.021 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.716 -0.020 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.070 -0.020 1 4
NH+ imidogen cation rNH 1.070 ±0.001 1.050 -0.020 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.897 -0.020 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.183 -0.020 2 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.871 -0.020 1 2
OH Hydroxyl radical rOH 0.970   0.950 -0.020 1 2
CH2NH Methanimine rCH 1.103   1.083 -0.020 1 3
C6H5OH phenol rC:C 1.398   1.378 -0.020 1 2
D2 Deuterium diatomic rDD 0.742   0.722 -0.020 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.531 -0.020 9 12
HD Deuterium hydride rDH 0.741   0.722 -0.019 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.452 -0.019 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.898 -0.019 1 2
DO Hydroxyl-d rDO 0.970   0.950 -0.019 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.910 -0.019 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.076 -0.019 5 8
As4 Arsenic tetramer rAsAs 2.435   2.416 -0.019 1 2
CH3OCHO methyl formate rCO 1.437   1.418 -0.019 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.318 -0.019 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.010 -0.019 1 2
HOBr Hypobromous acid rOH 0.961   0.942 -0.019 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.412 -0.019 1 2
C8H8 cubane rCH 1.097   1.078 -0.019 1 9
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.394 -0.018 1 2
CF Fluoromethylidyne rCF 1.276   1.258 -0.018 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.333 -0.018 1 4
CH3ONO Methyl nitrite rCO 1.437   1.419 -0.018 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.513 -0.018 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.352 -0.018 1 5
H2O Water rOH 0.958 ±0.000 0.940 -0.018 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.311 -0.018 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.457 -0.018 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.249 -0.018 1 2
CH3CHO Acetaldehyde rCH 1.114   1.097 -0.017 1 4
HeH+ Helium hydride cation rHHe 0.790   0.772 -0.017 1 2
OH- hydroxide anion rOH 0.964   0.947 -0.017 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.320 -0.017 3 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.508 -0.017 1 3
CH3CH2CHO Propanal rCH 1.105   1.088 -0.017 2 8
C4H4N2 1,3-Diazine rCH 1.087   1.070 -0.017 1 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.073 -0.017 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.518 -0.017 1 2
SiH3F monofluorosilane rSiF 1.595   1.578 -0.017 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.070 -0.017 11 12
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.514 -0.016 1 3
CH3OCHO methyl formate rCH 1.101   1.085 -0.016 3 8
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
NH Imidogen rNH 1.036   1.020 -0.016 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.616 -0.016 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.066 -0.016 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.075 -0.016 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.075 -0.015 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.313 -0.015 2 6
CH3CH2OH Ethanol rCH 1.098   1.083 -0.015 1 6
C3H4N2 1H-Pyrazole rCH 1.083   1.068 -0.015 5 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.075 -0.015 1 4
CH2 Methylene rCH 1.085   1.070 -0.015 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.449 -0.015 1 2
PF phosphorus monofluoride rFP 1.593   1.578 -0.015 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.073 -0.015 2 3
CH3NC methyl isocyanide rCH 1.094   1.079 -0.015 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.085 -0.015 3 6
CH Methylidyne rCH 1.120   1.105 -0.014 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.077 -0.014 1 2
C6H12 Cyclohexane rCH 1.101   1.087 -0.014 1 7
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.143 -0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.084 -0.014 3 7
CH3CCH propyne rCH 1.096   1.082 -0.014 1 5
C3H4N2 1H-Pyrazole rCH 1.080   1.066 -0.014 3 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.576 -0.014 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.763 -0.014 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.077 -0.014 1 2
CH2CO Ketene rCH 1.083   1.069 -0.014 1 4
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
P2H4 Diphosphine rPH 1.417   1.404 -0.013 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.301 -0.013 1 2
CH3ONO Methyl nitrite rCH 1.090   1.077 -0.013 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.082 -0.013 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.082 -0.013 2 6
CHONH2 formamide rNH 1.001   0.988 -0.013 3 6
CH3COCl Acetyl Chloride rCC 1.506   1.493 -0.013 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.403 -0.013 1 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.642 -0.013 1 2
GeF Germanium monofluoride rFGe 1.745   1.733 -0.013 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.718 -0.013 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.082 -0.013 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.072 -0.013 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.078 -0.013 2 5
CH3CH2CHO Propanal rCH 1.096   1.083 -0.013 1 5
C5H5N Pyridine rC:C 1.390   1.378 -0.012 3 5
C4H8O2 1,3-Dioxane rCO 1.393   1.381 -0.012 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.086 -0.012 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.088 -0.012 1 11
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.584 -0.012 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.309 -0.012 1 2
SiF silicon monofluoride rSiF 1.604   1.593 -0.012 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.752 -0.012 1 3
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.044 -0.012 6 7
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.088 -0.012 3 8
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.843 -0.012 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.597 -0.012 1 2
C5H9N Pentanenitrile rCC 1.478   1.467 -0.011 4 6
MgOH magnesium hydroxide rOH 0.940   0.929 -0.011 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.077 -0.011 5 6
CH3CHS Thioacetaldehyde rCH 1.090   1.079 -0.011 2 5
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.393 -0.011 1 4
C4H8 cyclobutane rCH 1.093   1.082 -0.011 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.437 -0.011 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.088 -0.011 2 6
C6H5OH phenol rCO 1.364   1.353 -0.011 1 7
C4H6 Cyclobutene rCH 1.083   1.072 -0.011 1 5
BS boron sulfide rBS 1.609   1.598 -0.011 1 2
C5H8 Cyclopentene rCC 1.518   1.507 -0.011 2 4
C3H4O Methylketene rCH 1.083   1.072 -0.011 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.088 -0.011 1 6
SiH+ silicon monohydride cation rSiH 1.504   1.493 -0.011 1 2
C4H6 Cyclobutene rCH 1.094   1.083 -0.011 3 7
HS Mercapto radical rSH 1.341   1.330 -0.011 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.082 -0.011 4 8
C6H5OH phenol rCH 1.082   1.071 -0.011 4 11
PH phosphorus monohydride rPH 1.422   1.412 -0.011 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.083 -0.011 4 10
C2H Ethynyl radical rC#C 1.217   1.206 -0.011 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.071 -0.011 1 4
C4H4N2 1,3-Diazine rCH 1.082   1.071 -0.011 2 8
DS Mercapto-d rSD 1.341   1.330 -0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.082 -0.010 4 11
CH3CH(NH2)COOH Alanine rCC 1.544   1.534 -0.010 3 4
P2H4 Diphosphine rPH 1.414   1.404 -0.010 1 4
CH3NO nitrosomethane rCH 1.092   1.082 -0.010 1 5
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
BF3 Borane, trifluoro- rBF 1.307   1.297 -0.010 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.264 -0.010 1 2
BeS beryllium sulfide rBe=S 1.742   1.731 -0.010 1 2
C6H5OH phenol rCH 1.084   1.074 -0.010 2 9
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.265 -0.010 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.063 -0.010 5 8
C3H6 Cyclopropane rCH 1.083   1.073 -0.010 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.082 -0.010 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.248 -0.010 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.065 -0.010 4 7
CHONH2 formamide rNH 1.001   0.991 -0.010 3 5
C3H7SH 1-Propanethiol rCH 1.090   1.080 -0.010 8 10
TeH Telluryl radical rHTe 1.656 ±0.000 1.646 -0.010 1 2
C2H5N Aziridine rCH 1.083   1.073 -0.010 3 5
C2H5N Aziridine rCH 1.084   1.075 -0.009 3 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.066 -0.009 2 6
C4H8 cyclobutane rCH 1.091   1.082 -0.009 1 6
CH3I methyl iodide rCH 1.084 ±0.003 1.075 -0.009 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.080 -0.009 1 4
H2Se Hydrogen selenide rSeH 1.460   1.451 -0.009 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.556 -0.009 3 4
CCl2 dichloromethylene rCCl 1.711   1.702 -0.009 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.071 -0.009 5 11
CH3CH2Cl Ethyl chloride rCH 1.086   1.077 -0.009 2 7
CH3OCHO methyl formate rCH 1.086   1.077 -0.009 1 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.406 -0.009 1 2
CH3CH2CHO Propanal rCC 1.509   1.500 -0.009 2 3
C2H2 Acetylene rCH 1.063   1.054 -0.009 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.127 -0.009 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.643 -0.009 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.933 -0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.083 -0.009 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.790 -0.008 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.084 -0.008 3 9
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.107 -0.008 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.452 -0.008 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.504 -0.008 2 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.766 -0.008 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.084 -0.008 1 2
C6H12 Cyclohexane rCH 1.093   1.085 -0.008 1 13
C6H6 Fulvene rCH 1.078 ±0.005 1.070 -0.008 3 9
C3H7SH 1-Propanethiol rCH 1.092   1.084 -0.008 5 7
AlS Aluminum sulfide rAlS 2.029   2.021 -0.008 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.083 -0.008 2 6
C3H4 cyclopropene rCH 1.088   1.080 -0.008 1 6
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.414 -0.008 1 2
HS- mercapto anion rSH 1.343   1.336 -0.008 1 2
MgF Magnesium monofluoride rMgF 1.750   1.742 -0.008 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.055 -0.008 4 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.082 -0.008 2 7
CH3NO nitrosomethane rCH 1.094   1.087 -0.007 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.069 -0.007 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.517 -0.007 1 3
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C2H5I Ethyl iodide rHC 1.093   1.086 -0.007 2 6
C2H3Cl Ethene, chloro- rCH 1.079   1.072 -0.007 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.075 -0.007 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.085 -0.007 3 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.073 -0.007 2 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.539 -0.007 1 2
C2H3 vinyl rCH 1.085   1.078 -0.007 2 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.591 -0.007 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.501 -0.007 2 6
C3H4 cyclopropene rCH 1.072   1.065 -0.007 2 4
Cl2 Chlorine diatomic rClCl 1.988   1.981 -0.007 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.729 -0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.470 -0.007 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 5
CHClCCl2 Trichloroethylene rCCl 1.720   1.714 -0.006 2 5
C4H4N2 1,3-Diazine rCH 1.079   1.073 -0.006 3 9
CH3CHO Acetaldehyde rCH 1.086   1.080 -0.006 2 5
CCl2O Phosgene rCCl 1.737   1.730 -0.006 2 3
CH3CCH propyne rCH 1.060   1.054 -0.006 3 4
NH2CONH2 Urea rNH 0.998   0.992 -0.006 4 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.439 -0.006 7 8
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.085 -0.006 1 3
C7H16 heptane rCC 1.534   1.528 -0.006 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.558 -0.006 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.081 -0.005 1 5
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.417 -0.005 5 14
C3H6 Cyclopropane rCC 1.501   1.496 -0.005 1 2
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.927 -0.005 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.785 -0.005 1 3
C4H6 Cyclobutene rCC 1.517   1.512 -0.005 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.082 -0.005 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.079 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.402 -0.005 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.080 -0.005 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.072 -0.005 2 5
IBr Iodine monobromide rBrI 2.469 ±0.000 2.464 -0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.647 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.084 -0.004 4 6
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.082 -0.004 3 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.089 -0.004 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.511 -0.004 5 6
PCl5 Phosphorus pentachloride rPCl 2.020   2.016 -0.004 1 2
C6H5OH phenol rCH 1.076   1.072 -0.004 3 10
CH3CH2OH Ethanol rCH 1.088   1.084 -0.004 1 5
C4H6O Cyclobutanone rCC 1.556   1.552 -0.004 3 5
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.691 -0.004 1 3
Br2 Bromine diatomic rBrBr 2.281   2.277 -0.004 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.525 -0.004 7 10
SbH3 Stibine rSbH 1.700 ±0.000 1.697 -0.003 1 2
MgS magnesium sulfide rMgS 2.143   2.139 -0.003 1 2
MgOH magnesium hydroxide rMgO 1.767   1.764 -0.003 1 2
C4H6O Cyclobutanone rCC 1.527   1.524 -0.003 2 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.507 -0.003 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.086 -0.003 4 10
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.076 -0.003 1 9
C10H8 naphthalene rC:C 1.410   1.407 -0.003 2 3
I2 Iodine diatomic rII 2.665   2.663 -0.003 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.056 -0.003 1 3
C2 Carbon diatomic rC=C 1.243   1.240 -0.003 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.645 -0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
LiOH lithium hydroxide rLiO 1.582   1.579 -0.002 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.765 -0.002 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.083 -0.002 1 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.549 -0.002 3 6
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
C3H7N Cyclopropylamine rCH 1.080   1.078 -0.002 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.084 -0.002 1 4
CI4 tetraiodomethane rCI 2.157 ±0.010 2.155 -0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.082 -0.002 3 9
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.086 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
AlH+ aluminum monohydride cation rAlH 1.602   1.600 -0.001 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.504 -0.001 1 2
C3H4O Methylketene rCH 1.083   1.082 -0.001 3 6
HCCl Chloromethylene rCCl 1.696 ±0.003 1.695 -0.001 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.399 -0.001 2 3
HSSSH trisulfane rSS 2.054 ±0.000 2.053 -0.001 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.087 -0.001 2 7
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.515 -0.001 10 13
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.012 -0.001 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.510 -0.001 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.923 -0.001 1 3
SiH2F2 difluorosilane rSiH 1.462   1.461 -0.001 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.096 -0.001 5 6
AlH aluminum monohydride rAlH 1.648   1.647 0.000 1 2
BeF Beryllium monofluoride rBeF 1.361   1.361 0.000 1 2
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 0.000 1 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.776 0.000 1 2
C4H4N2 Succinonitrile rCC 1.465   1.465 0.000 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.091 0.001 9 11
CHClCCl2 Trichloroethylene rCCl 1.712   1.713 0.001 2 6
CH3CH2OH Ethanol rCH 1.086   1.087 0.001 2 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.433 0.001 8 10
C3H8O2 Methane, dimethoxy- rCO 1.382   1.383 0.001 1 4
C6H6 Fulvene rCC 1.476 ±0.008 1.477 0.001 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.091 0.002 9 10
C4H10O Ethoxy ethane rCC 1.517   1.519 0.002 2 4
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.932 0.002 2 3
CaO Calcium monoxide rOCa 1.822   1.824 0.002 1 2
GeH germylidene rGeH 1.588   1.591 0.003 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.722 0.003 1 2
ClCN chlorocyanogen rCCl 1.629   1.632 0.003 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.139 0.003 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.996 0.004 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.474 0.004 1 3
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
MgH magnesium monohydride rMgH 1.730   1.734 0.005 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.505 0.005 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.093 0.005 2 5
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.072 0.006 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.513 0.006 1 2
SiN Silicon nitride rSiN 1.575   1.581 0.006 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.768 0.006 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.753 0.006 1 3
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.102 0.007 1 2
C4H4N2 Pyridazine rCH 1.064   1.071 0.007 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.942 0.008 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.334 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.478 0.008 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.361 0.008 5 10
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.883 0.008 1 2
C2H Ethynyl radical rCH 1.047   1.056 0.009 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.010 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.282 0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.473 0.010 2 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.500 0.010 8 14
PCl5 Phosphorus pentachloride rPCl 2.124   2.135 0.011 1 5
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.444 0.012 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.035 0.014 1 2
P2+ phosphorus diatomic cation rPP 1.986   2.000 0.015 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.529 0.015 1 3
C5H8O Cyclopentanone rCC 1.504   1.520 0.016 2 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.036 0.016 1 3
SCl sulfur monochloride rSCl 1.975   1.991 0.016 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.016 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.083 0.016 1 2
PS phosphorus sulfide rP=S 1.900   1.917 0.017 1 2
CCl carbon monochloride rCCl 1.649   1.667 0.017 1 2
PCl phosphorus chloride rPCl 2.018   2.036 0.018 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.614 0.019 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.077 0.019 12 13
OCSe Carbonyl selenide rC=Se 1.709   1.728 0.019 1 3
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.735 0.021 1 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.998 0.022 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.728 0.022 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.506 0.022 4 11
MgCl magnesium monochloride rMgCl 2.199   2.223 0.024 1 2
BeCl beryllium monochloride rBeCl 1.797   1.821 0.024 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.188 0.024 1 2
BrO Bromine monoxide rOBr 1.718   1.742 0.025 1 2
O2+ diatomic oxygen cation rOO 1.116   1.141 0.025 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.026 1 2
C3H4O Cyclopropanone rCC 1.575   1.602 0.027 3 4
NaH sodium hydride rNaH 1.887 ±0.000 1.914 0.028 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.420 0.028 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.640 0.028 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.389 0.029 1 2
AlN Aluminum nitride rN#Al 1.786   1.817 0.030 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.704 0.031 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.534 0.032 1 2
CH2NN diazomethane rN=N 1.139   1.174 0.035 2 3
AlBr Aluminum monobromide rAlBr 2.295   2.330 0.035 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.116 0.035 1 2
C4H10O Ethoxy ethane rCO 1.411   1.449 0.038 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.043 0.040 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.578 0.041 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.346 0.045 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.398 0.046 1 2
CaCl calcium monochloride rClCa 2.437   2.486 0.049 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.918 0.050 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.222 0.050 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.663 0.053 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.584 0.054 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.801 0.056 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.321 0.057 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.511 0.063 5 6
CuH Copper monohydride rCuH 1.463   1.526 0.063 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.389 0.069 1 2
AlO Aluminum monoxide rAlO 1.618   1.688 0.070 1 2
NO+ nitric oxide cation rN=O 1.066   1.141 0.076 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.319 0.077 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.676 0.083 1 2
Cu2 Copper diatomic rCuCu 2.220   2.305 0.085 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.138 0.086 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.756 0.089 1 2
Li2 Lithium diatomic rLiLi 2.673   2.764 0.091 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.819 0.095 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.921 0.100 1 2
NO3 Nitrogen trioxide rNO 1.238   1.342 0.104 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.441 0.149 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.713 0.159 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.832 0.176 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.924 0.213 1 5
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.285 0.245 1 3
C4H10O Methyl propyl ether rCH 1.099   1.388 0.289 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.420 0.289 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.280 0.313 1 2
587 molecules.