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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/6-31G(2df,p)

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
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.408 -0.059 1 2
As4 Arsenic tetramer rAsAs 2.435   2.384 -0.051 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.414 -0.043 2 5
CH3ONO Methyl nitrite rNO 1.398   1.355 -0.043 2 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.490 -0.040 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.089 -0.037 3 7
CH2O2 Dioxirane rOO 1.516 ±0.003 1.479 -0.037 4 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.134 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.784 -0.026 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.304 -0.025 1 4
HOBr Hypobromous acid rBrO 1.834   1.809 -0.025 2 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.908 -0.024 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.721 -0.024 1 2
F2O Difluorine monoxide rFO 1.405   1.381 -0.024 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.919 -0.023 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.375 -0.023 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.957 -0.023 6 8
HNO3 Nitric acid rNO 1.406   1.384 -0.022 1 2
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.329 -0.021 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.913 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -0.021 1 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.349 -0.021 1 2
As2 Arsenic diatomic rAs#As 2.103   2.082 -0.020 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.091 -0.020 3 4
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
NH2F monofluoroamine rNF 1.433   1.414 -0.019 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.033 -0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.907 -0.018 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.140 -0.017 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.480 -0.017 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.907 -0.017 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.200 -0.017 2 5
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.089 -0.016 2 5
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.745 -0.014 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.627 -0.014 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.407 -0.014 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.699 -0.014 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.001 -0.014 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.708 -0.013 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.460 -0.013 1 3
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
C10H8 Azulene rC:C 1.414   1.402 -0.012 7 9
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.584 -0.012 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.281 -0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.725 -0.011 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.464 -0.011 1 2
HClO4 perchloric acid rOH 0.980   0.969 -0.011 3 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.377 -0.011 1 4
CH3ONO Methyl nitrite rCH 1.102   1.091 -0.011 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.515 -0.010 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.525 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.963 -0.010 1 2
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.009 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.402 -0.009 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.439 -0.009 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
C3H6O Propylene oxide rCC 1.513   1.504 -0.009 2 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.537 -0.009 1 2
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.631 -0.008 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.517 -0.008 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.684 -0.008 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.407 -0.008 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
HCCl Chloromethylene rCH 1.119 ±0.036 1.112 -0.007 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.007 1 2
CH2NN diazomethane rC=N 1.300   1.293 -0.007 1 2
GeH germylidene rGeH 1.588   1.581 -0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.639 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
C2H Ethynyl radical rC#C 1.217   1.210 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.085 -0.006 3 9
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.351 -0.006 1 2
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.086 -0.006 2 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 3
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
OH Hydroxyl radical rOH 0.970   0.964 -0.005 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.602 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.438 -0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.095 -0.005 3 6
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.409 -0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
FO Oxygen monofluoride rFO 1.354   1.349 -0.005 1 2
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.913 -0.005 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.591 -0.005 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.749 -0.005 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.183 -0.004 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.851 -0.004 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.347 -0.004 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.691 -0.004 1 3
O2 Oxygen diatomic rO=O 1.208   1.203 -0.004 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.460 -0.004 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.771 -0.004 1 2
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.094 -0.004 3 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.084 -0.004 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.913 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
CH3NO nitrosomethane rCH 1.094   1.091 -0.003 1 4
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
C10H8 Azulene rC:C 1.398   1.395 -0.003 1 3
CH3OCHO methyl formate rCO 1.334   1.331 -0.003 2 3
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.367 -0.003 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.341 -0.003 2 3
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.327 -0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.100 -0.002 1 6
N2O3 Dinitrogen trioxide rN=O 1.202   1.200 -0.002 2 4
C2H2O2 Ethanedial rCC 1.526   1.524 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
SiC silicon monocarbide rCSi 1.722   1.720 -0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.478 -0.002 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.403 -0.002 2 9
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.327 -0.002 1 3
CF Fluoromethylidyne rCF 1.276   1.274 -0.002 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.584 -0.002 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.251 -0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
H2Se Hydrogen selenide rSeH 1.460   1.459 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
ClCN chlorocyanogen rC#N 1.161   1.159 -0.001 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
O2+ diatomic oxygen cation rOO 1.116   1.115 -0.001 1 2
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.098 -0.001 1 6
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.352 -0.001 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
N3 azide radical rNN 1.181   1.180 -0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
C4H8 cyclobutane rCH 1.093   1.093 -0.001 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
BF3 Borane, trifluoro- rBF 1.307   1.306 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 -0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.970 -0.001 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.345 0.000 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.092 0.000 4 11
OCSe Carbonyl selenide rC=Se 1.709   1.709 0.000 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.091 0.000 2 5
CCl2O Phosgene rC=O 1.177   1.176 0.000 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.091 0.000 1 2
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
C4H8O2 Ethyl acetate rCC 1.508   1.508 0.000 1 2
SiH Silylidyne rSiH 1.520   1.520 0.000 1 2
HO2 Hydroperoxy radical rOO 1.331   1.331 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.100 0.000 3 8
SiH+ silicon monohydride cation rSiH 1.504   1.504 0.000 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.553 0.000 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
BrO Bromine monoxide rOBr 1.718   1.718 0.000 1 2
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
NS+ nitrogen sulfide cation rNS 1.440   1.440 0.000 1 2
CN Cyano radical rC#N 1.172   1.172 0.000 1 2
CH2NN diazomethane rCH 1.075   1.075 0.000 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.604 0.001 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.001 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.516 0.001 5 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
C4H8O2 Ethyl acetate rC=O 1.203   1.204 0.001 2 4
C10H8 Azulene rCH 1.080   1.081 0.001 9 17
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.597 0.001 1 2
C10H8 Azulene rCH 1.084   1.085 0.001 4 14
C3H3NO Oxazole rCH 1.073 ±0.001 1.075 0.001 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.001 4 7
PO Phosphorus monoxide rP=O 1.476   1.477 0.001 1 2
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.001 1 2
Br2 Bromine diatomic rBrBr 2.281   2.283 0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.093 0.001 3 9
C3H3NO Oxazole rCH 1.075 ±0.001 1.077 0.002 2 6
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.779 0.002 1 4
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.630 0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.068 0.002 1 2
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
HS- mercapto anion rSH 1.343   1.345 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.098 0.002 1 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
BeH beryllium monohydride rBeH 1.343   1.345 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.329 0.002 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.182 0.002 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
C2H2 Acetylene rC#C 1.203   1.205 0.002 1 2
PH phosphorus monohydride rPH 1.422   1.425 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
CH2NN diazomethane rN=N 1.139   1.142 0.003 2 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.003 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.700 0.003 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.195 0.003 2 4
CH3ONO Methyl nitrite rN=O 1.182   1.185 0.003 6 7
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.089 0.003 2 7
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.003 1 2
BH Boron monohydride rBH 1.232   1.236 0.003 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.542 0.003 1 5
HS Mercapto radical rSH 1.341   1.344 0.003 1 2
C4H6 Cyclobutene rCC 1.517   1.520 0.003 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
PN Phosphorus mononitride rP#N 1.491   1.494 0.004 1 2
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.094 0.004 1 3
DS Mercapto-d rSD 1.341   1.344 0.004 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.167 0.004 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.299 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.411 0.004 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
BN boron nitride rB=N 1.325   1.329 0.004 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.466 0.004 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.158 0.004 1 2
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.004 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.090 0.004 1 5
CH Methylidyne rCH 1.120   1.124 0.004 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
SSO Disulfur monoxide rS=O 1.456   1.461 0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 5
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.480 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
LiNH2 lithium amide rLiN 1.736 ±0.003 1.741 0.005 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.083 0.005 3 8
NSe Nitrogen monoselenide rN=Se 1.652   1.657 0.005 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.516 0.005 1 2
C10H8 Azulene rCH 1.081   1.087 0.005 1 11
C10H8 Azulene rCH 1.083   1.088 0.005 5 15
MgH magnesium monohydride rMgH 1.730   1.735 0.006 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.660 0.006 1 2
SiH3F monofluorosilane rSiF 1.595   1.600 0.006 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.172 0.006 2 3
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.653 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
SiF silicon monofluoride rSiF 1.604   1.610 0.006 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.142 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
SiH2F2 difluorosilane rSiH 1.462   1.468 0.006 1 4
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.178 0.006 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.006 1 3
PF2 Phosphorus difluoride rPF 1.579   1.586 0.006 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.430 0.006 1 2
CS carbon monosulfide rC#S 1.535   1.541 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.774 0.007 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.092 0.007 1 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.093 0.007 3 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.552 0.007 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.597 0.007 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.093 0.007 1 4
AlC Aluminum carbide rC=Al 1.955   1.962 0.007 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.934 0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.150 0.008 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.103 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.092 0.008 3 9
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
SO Sulfur monoxide rS=O 1.481   1.489 0.008 1 2
SF Monosulfur monofluoride rSF 1.599   1.608 0.009 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.519 0.009 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.834 0.009 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.090 0.009 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.507 0.010 1 2
C10H8 naphthalene rC:C 1.410   1.420 0.010 2 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.441 0.010 1 2
P2 Phosphorus diatomic rP#P 1.893   1.904 0.010 1 2
C10H8 Azulene rC:C 1.484   1.495 0.011 7 8
C3H7N Cyclopropylamine rCH 1.080   1.091 0.011 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.526 0.011 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.023 0.011 1 2
PO- phosphorus monoxide anion rOP 1.540   1.551 0.011 1 2
C2 Carbon diatomic rC=C 1.243   1.254 0.011 1 2
ClCN chlorocyanogen rCCl 1.629   1.641 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
C10H8 Azulene rC:C 1.377   1.389 0.012 5 7
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.688 0.012 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.183 0.012 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.425 0.012 1 2
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
HCCl Chloromethylene rCCl 1.696 ±0.003 1.709 0.013 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.013 1 2
SSO Disulfur monoxide rS=S 1.884   1.898 0.014 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.687 0.014 1 2
CCl2O Phosgene rCCl 1.737   1.750 0.014 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.905 0.014 1 2
B2 Boron diatomic rBB 1.590   1.604 0.014 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.418 0.014 1 4
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.027 0.014 1 2
C3O2 Carbon suboxide rC=O 1.146   1.160 0.014 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.789 0.014 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.812 0.014 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.145 0.014 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.103 0.015 2 7
LiOH lithium hydroxide rLiO 1.582   1.596 0.015 1 2
S2 Sulfur diatomic rS=S 1.889   1.904 0.015 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.273 0.015 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.070 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.105 0.017 2 5
PF+ phosphorus monofluoride cation rFP 1.500   1.517 0.017 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.779 0.017 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.076 0.017 1 3
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
PS phosphorus sulfide rP=S 1.900   1.918 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.018 1 2
AlN Aluminum nitride rN#Al 1.786   1.804 0.018 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.080 0.018 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
MgH+ magnesium monohydride cation rMgH 1.652   1.671 0.019 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.949 0.019 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.007 0.019 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.088 0.021 1 2
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.100 0.022 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.729 0.023 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.043 0.023 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.525 0.023 1 2
BeO beryllium oxide rBe=O 1.331   1.354 0.023 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.024 1 2
LiO lithium oxide rLiO 1.688   1.713 0.025 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.912 0.025 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.773 0.026 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.638 0.028 1 2
C5H8O Cyclopentanone rCC 1.504   1.532 0.028 2 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.995 0.028 1 2
C3H4O Cyclopropanone rCC 1.575   1.605 0.030 3 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.392 0.031 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.054 0.033 1 2
GeO Germanium monoxide rOGe 1.625   1.658 0.033 1 2
CuH Copper monohydride rCuH 1.463   1.498 0.035 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.767 0.036 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.631 0.037 1 2
GeF Germanium monofluoride rFGe 1.745   1.782 0.037 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.705 0.040 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.310 0.045 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.023 0.047 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.764 0.050 1 3
Li2 Lithium diatomic rLiLi 2.673   2.732 0.059 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.362 0.060 1 2
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.306 0.063 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.516 0.068 5 6
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.681 0.087 1 2
CaCl calcium monochloride rClCa 2.437   2.527 0.090 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.099 0.097 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.780 0.125 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.274 0.234 1 3
C4H10O Methyl propyl ether rCH 1.099   1.405 0.306 1 2
403 molecules.