National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.568 -0.209 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.420 -0.077 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.349 -0.075 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.504 -0.056 3 5
C6H6 Fulvene rCH 1.130 ±0.030 1.078 -0.052 2 7
CN Cyano radical rC#N 1.172   1.124 -0.047 1 2
C6H5OCH3 Anisole rCO 1.399   1.352 -0.047 1 7
C4H6 Methylenecyclopropane rCC 1.457   1.411 -0.046 2 5
C2H Ethynyl radical rC#C 1.217   1.171 -0.046 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.492 -0.044 1 5
CH3NO3 Methyl nitrate rNO 1.402   1.358 -0.044 1 4
CH3ONO Methyl nitrite rNO 1.398   1.355 -0.043 2 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.224 -0.041 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.521 -0.040 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.736 -0.040 1 2
C4H10O Ethoxy ethane rCH 1.100   1.061 -0.039 2 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.491 -0.039 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.210 -0.036 1 2
SiC silicon monocarbide rC-Si 1.722   1.689 -0.032 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.441 -0.032 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.484 -0.031 4 5
C7H16 heptane rCH 1.121 ±0.007 1.090 -0.031 1 8
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.505 -0.030 1 2
C4H10O Ethoxy ethane rCH 1.092   1.063 -0.029 4 10
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.087 -0.028 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.084 -0.027 3 4
CH2NN diazomethane rHC 1.075   1.048 -0.027 1 4
C6H5OCH3 Anisole rCO 1.433   1.406 -0.027 7 8
HSe Selenium monohydride rHSe 1.475 ±0.010 1.449 -0.026 1 2
LiO lithium oxide rLiO 1.688   1.663 -0.025 1 2
FO Oxygen monofluoride rFO 1.354   1.329 -0.025 1 2
C4H10O Ethoxy ethane rCH 1.090   1.066 -0.024 4 12
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.091 -0.024 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.085 -0.024 2 8
C5H9N Pentanenitrile rCC 1.478   1.454 -0.024 4 6
CH3COCl Acetyl Chloride rCH 1.105   1.082 -0.023 2 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.447 -0.023 1 2
HO2 Hydroperoxy radical rOO 1.331   1.309 -0.022 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.077 -0.022 1 6
C9H8 Indene rCC 1.415 ±0.170 1.393 -0.022 1 2
C3H6O Propylene oxide rCC 1.513   1.492 -0.021 2 6
B2H6 Diborane rBH 1.200   1.179 -0.021 1 5
H2Se Hydrogen selenide rHSe 1.460   1.439 -0.021 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.959 -0.021 6 8
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.904 -0.021 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.486 -0.020 1 2
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
F2O Difluorine monoxide rFO 1.405   1.385 -0.020 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.477 -0.020 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.378 -0.020 1 3
GeH germylidene rHGe 1.588   1.568 -0.020 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.492 -0.020 2 5
CH3COCH2CH3 2-Butanone rCC 1.531   1.511 -0.020 3 4
CH3CH2CHO Propanal rCH 1.103   1.083 -0.020 1 6
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.426 -0.019 7 8
HOBr Hypobromous acid rBrO 1.834   1.815 -0.019 2 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.089 -0.019 1 5
B2H6 Diborane rBH 1.320   1.301 -0.019 1 3
As4 Arsenic tetramer rAsAs 2.435   2.417 -0.018 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.512 -0.018 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.526 -0.018 3 4
CH3ONO Methyl nitrite rCH 1.102   1.084 -0.018 1 4
C7H16 heptane rCC 1.534   1.516 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.018 1 2
C5H8 Cyclopentene rCC 1.518   1.500 -0.018 2 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.352 -0.018 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.497 -0.017 1 4
CH3CH2CHO Propanal rCH 1.115   1.098 -0.017 3 10
CH2CHCl Ethene, chloro- rCH 1.090   1.073 -0.017 1 4
HS+ sulfur monohydride cation rHS 1.374   1.358 -0.016 1 2
CH2 Methylene rCH 1.085   1.069 -0.016 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
CH3CH2CHO Propanal rCC 1.509   1.493 -0.016 2 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.908 -0.016 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.464 -0.016 1 2
CH2NH Methanimine rCH 1.103   1.087 -0.016 1 3
C8H8 cubane rCH 1.097   1.082 -0.015 1 9
CH2CHCH2CH3 1-Butene rCC 1.536   1.521 -0.015 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.399 -0.015 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.759 -0.015 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.335 -0.015 1 4
CH3CH2CHO Propanal rCH 1.105   1.090 -0.015 2 8
C6H8 1,3-Cyclohexadiene rCH 1.100   1.086 -0.014 5 11
CH3NO3 Methyl nitrate rCH 1.095   1.081 -0.014 5 8
C5H5N Pyridine rC:C 1.400   1.386 -0.014 2 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.920 -0.014 1 2
CH3CH2OH Ethanol rCH 1.098   1.084 -0.014 1 6
BN boron nitride rB=N 1.325   1.311 -0.014 1 2
BrO Bromine monoxide rOBr 1.718   1.704 -0.014 1 2
BH Boron monohydride rBH 1.232   1.219 -0.013 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.332 -0.013 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.696 -0.013 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.462 -0.013 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.077 -0.013 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.511 -0.013 1 3
MgO magnesium oxide rMgO 1.749   1.736 -0.013 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.205 -0.012 2 5
C6H8 1,3-Cyclohexadiene rCH 1.090   1.078 -0.012 1 7
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.399 -0.012 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.088 -0.012 3 6
CH3NHCH3 Dimethylamine rCH 1.098   1.086 -0.012 3 7
CH2PH H2CPH rCH 1.090 ±0.015 1.078 -0.012 1 4
CH3NC methyl isocyanide rCH 1.094   1.082 -0.012 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.337 -0.012 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.414 -0.012 1 2
CH3CCH propyne rCH 1.096   1.085 -0.011 1 5
CH2CO Ketene rCH 1.083   1.071 -0.011 1 4
CH3OCHO methyl formate rCO 1.437   1.426 -0.011 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.535 -0.011 1 2
CH3OCHO methyl formate rCH 1.101   1.090 -0.011 3 8
CH3CH2CHO Propanal rCH 1.096   1.085 -0.011 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.077 -0.011 2 3
CH3ONO Methyl nitrite rCH 1.090   1.079 -0.011 1 3
C4H6 Cyclobutene rCC 1.517   1.506 -0.011 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.377 -0.011 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.554 -0.011 3 4
BeH beryllium monohydride rBeH 1.343   1.332 -0.010 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.085 -0.010 4 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.008 -0.010 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.076 -0.010 3 7
CH3CH2SH ethanethiol rCH 1.095   1.085 -0.010 1 4
C6H5OH phenol rC:C 1.398   1.388 -0.010 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.086 -0.010 1 7
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.304 -0.010 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.074 -0.010 2 6
C3H4O Methylketene rCH 1.083   1.073 -0.010 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.081 -0.009 1 4
C3H8 Propane rCH 1.096   1.087 -0.009 1 4
CH3COCH2CH3 2-Butanone rCH 1.093   1.084 -0.009 4 10
BH3 boron trihydride rBH 1.190   1.181 -0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.514 -0.009 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.086 -0.009 2 6
Br2 Bromine diatomic rBrBr 2.281   2.272 -0.009 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.082 -0.009 1 6
HOCl hypochlorous acid rClO 1.691   1.682 -0.009 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.467 -0.009 5 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.082 -0.009 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.086 -0.009 1 4
OH Hydroxyl radical rOH 0.970   0.961 -0.009 1 2
C3H6 Cyclopropane rCH 1.083   1.074 -0.009 1 4
CuF Copper monofluoride rCuF 1.745 ±0.000 1.736 -0.008 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.424 -0.008 8 10
HClO4 perchloric acid rHO 0.980   0.972 -0.008 3 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.520 -0.008 1 3
C4H6 Cyclobutene rCH 1.094   1.086 -0.008 3 7
C4H6O Cyclobutanone rCC 1.556   1.548 -0.008 3 5
CH3NO3 Methyl nitrate rCH 1.088   1.080 -0.008 5 6
NH Imidogen rNH 1.036   1.028 -0.008 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.078 -0.008 3 8
CH3ONO Methyl nitrite rCO 1.437   1.429 -0.008 1 2
C4H8 cyclobutane rCH 1.093   1.085 -0.008 1 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.802 -0.008 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.497 -0.008 1 2
C4H8 cyclobutane rCH 1.091   1.083 -0.008 1 6
C6H8 1,3-Cyclohexadiene rCC 1.466   1.458 -0.008 2 3
SiHCl3 Trichlorosilane rSiH 1.464   1.456 -0.008 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.455 -0.008 2 3
CF Fluoromethylidyne rCF 1.276   1.269 -0.007 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.463 -0.007 1 3
C4H6 Cyclobutene rCH 1.083   1.076 -0.007 1 5
CH3CH2SH ethanethiol rCH 1.092   1.085 -0.007 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.092 -0.007 2 6
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.338 -0.007 2 3
CH3CH2SH ethanethiol rCH 1.090   1.083 -0.007 2 7
CH2CHF Ethene, fluoro- rCH 1.082   1.075 -0.007 1 4
C6H5OH phenol rCH 1.082   1.075 -0.007 4 11
SiH4 Silane rSiH 1.480 ±0.000 1.473 -0.007 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.349 -0.006 3 5
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
C3H4 cyclopropene rCH 1.088   1.082 -0.006 1 6
HNO3 Nitric acid rNO 1.406   1.400 -0.006 1 2
CH3OCHO methyl formate rCH 1.086   1.080 -0.006 1 5
C6H5OH phenol rCH 1.084   1.078 -0.006 2 9
SiH3Cl chlorosilane rSiH 1.475   1.469 -0.006 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.086 -0.006 1 2
C2H2 Acetylene rCH 1.063   1.057 -0.006 1 3
CCl2 dichloromethylene rCCl 1.711   1.705 -0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.086 -0.006 3 9
C6H6 Fulvene rCH 1.080 ±0.005 1.074 -0.006 5 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.084 -0.006 2 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.085 -0.006 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.057 -0.005 4 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.591 -0.005 1 2
C6H5OH phenol rCO 1.364   1.359 -0.005 1 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.081 -0.005 2 7
CH3CCH propyne rCH 1.060   1.055 -0.005 3 4
OCSe Carbonyl selenide rC=O 1.159   1.154 -0.005 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.131 -0.005 1 2
CH2NN diazomethane rC=N 1.300   1.295 -0.005 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.759 -0.005 1 3
HS Mercapto radical rSH 1.341   1.336 -0.005 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.688 -0.005 1 2
C4H10O Ethoxy ethane rCC 1.517   1.512 -0.005 2 4
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.082 -0.005 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.770 -0.004 1 2
DS Mercapto-d rSD 1.341   1.336 -0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.737 -0.004 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.075 -0.004 2 5
CH3COCH2CH3 2-Butanone rCH 1.093   1.089 -0.004 3 12
CH3COCH2CH3 2-Butanone rCC 1.512   1.508 -0.004 2 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.322 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.489 -0.004 2 3
C6H6 Fulvene rCH 1.078 ±0.005 1.074 -0.004 3 9
CH3CH2Cl Ethyl chloride rCH 1.090   1.087 -0.004 1 3
CH3OCHO methyl formate rCO 1.334   1.330 -0.004 2 3
CH3CHO Acetaldehyde rCH 1.086   1.082 -0.004 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.076 -0.004 2 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.756 -0.003 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.184 -0.003 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.271 -0.003 1 2
C3H4 cyclopropene rCH 1.072   1.069 -0.003 2 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.177 -0.003 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.079 -0.003 1 3
CH3CH2OH Ethanol rCH 1.088   1.085 -0.003 1 5
SiH+ silicon monohydride cation rHSi 1.504   1.501 -0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.074 -0.003 2 5
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.673 -0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.498 -0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 5
SiH Silylidyne rSiH 1.520   1.518 -0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.082 -0.003 2 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.734 -0.002 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.743 -0.002 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.314 -0.002 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.091 -0.002 1 3
B2 Boron diatomic rBB 1.590   1.588 -0.002 1 2
C5H5N Pyridine rC:C 1.390   1.388 -0.002 3 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.924 -0.002 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.627 -0.002 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.650 -0.002 1 2
CHONH2 formamide rNH 1.001   0.999 -0.002 3 6
CH2CO Ketene rC=O 1.162   1.161 -0.001 2 3
BrF3 Bromine trifluoride rFBr 1.721   1.720 -0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.970 -0.001 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.917 -0.001 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.874 -0.001 1 2
OH- hydroxide anion rOH 0.964   0.964 -0.000 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.646 -0.000 1 2
C4H6O Cyclobutanone rCC 1.527   1.527 -0.000 2 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.086 -0.000 3 5
H2O Water rOH 0.958 ±0.000 0.958 -0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 -0.000 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.490 0.000 8 14
CH3NHCH3 Dimethylamine rCH 1.084   1.084 0.000 3 9
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.414 0.000 1 2
C6H5OH phenol rCH 1.076   1.077 0.001 3 10
CS carbon monosulfide rC#S 1.535   1.536 0.001 1 2
C3H4O Methylketene rCH 1.083   1.084 0.001 3 6
CHONH2 formamide rNH 1.001   1.002 0.001 3 5
ClCN chlorocyanogen rCCl 1.629   1.630 0.001 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.168 0.002 1 2
CCl2O Phosgene rC=O 1.177   1.178 0.002 1 2
SF Monosulfur monofluoride rSF 1.599   1.602 0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.204 0.002 2 4
C3H7N Cyclopropylamine rCH 1.080   1.082 0.002 1 2
ClCN chlorocyanogen rC#N 1.161   1.164 0.003 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.446 0.003 1 2
HOBr Hypobromous acid rOH 0.961   0.964 0.003 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.174 0.004 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.513 0.004 2 3
LiOH lithium hydroxide rLiO 1.582   1.585 0.004 1 2
CH3CH2OH Ethanol rCH 1.086   1.090 0.004 2 8
C3H3NO Oxazole rCO 1.357   1.361 0.004 1 5
BF3 Borane, trifluoro- rBF 1.307   1.311 0.004 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.670 0.004 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.187 0.005 6 7
C2H2 Acetylene rC#C 1.203   1.207 0.005 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.993 0.005 1 2
NH2CONH2 Urea rNH 0.998   1.003 0.005 4 8
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.768 0.006 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.172 0.006 2 3
HNCO Isocyanic acid rC=O 1.164   1.170 0.006 3 4
CCl2O Phosgene rCCl 1.737   1.743 0.006 2 3
SCl sulfur monochloride rSCl 1.975   1.982 0.007 1 2
SSO Disulfur monoxide rS=S 1.884   1.891 0.007 2 3
SSO Disulfur monoxide rS=O 1.456   1.463 0.007 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.602 0.007 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.185 0.008 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.937 0.008 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.136 0.008 1 2
C2H Ethynyl radical rCH 1.047   1.054 0.008 1 3
SiH3F monofluorosilane rSiF 1.595   1.603 0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.150 0.008 1 3
CuO Copper Monoxide rCuO 1.724 ±0.000 1.733 0.008 1 2
C3H5 Allyl radical rCH 1.069   1.077 0.008 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.009 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.555 0.010 1 4
CH3COCl Acetyl Chloride rCCl 1.798   1.808 0.010 1 4
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.606 0.010 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.618 0.011 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.758 0.011 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.099 0.011 2 5
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.230 0.011 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.044 0.011 1 4
CaCl calcium monochloride rClCa 2.437   2.448 0.011 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.653 0.012 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.521 0.012 1 2
PN Phosphorus mononitride rP#N 1.491   1.503 0.012 1 2
C2 Carbon diatomic rC=C 1.243   1.255 0.012 1 2
N2 Nitrogen diatomic rN#N 1.098   1.110 0.012 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.015 0.013 1 2
O2 Oxygen diatomic rO=O 1.208   1.220 0.013 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.905 0.013 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.480 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.520 0.013 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.014 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.604 0.014 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.553 0.014 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.600 0.014 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.704 0.015 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.145 0.015 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.516 0.015 1 2
SiF silicon monofluoride rSiF 1.604   1.620 0.016 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.036 0.016 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.730 0.017 1 4
SO Sulfur monoxide rS=O 1.481   1.498 0.017 1 2
As2 Arsenic diatomic rAs#As 2.103   2.120 0.017 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.430 0.018 1 2
BeO beryllium oxide rBe=O 1.331   1.348 0.018 1 2
PO- phosphorus monoxide anion rOP 1.540   1.558 0.018 1 2
S2 Sulfur diatomic rS=S 1.889   1.907 0.018 1 2
PO Phosphorus monoxide rP=O 1.476   1.495 0.019 1 2
AlC Aluminum carbide rC=Al 1.955   1.974 0.019 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.424 0.020 1 4
NaH sodium hydride rNaH 1.887 ±0.000 1.907 0.020 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.633 0.021 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.043 0.022 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.489 0.022 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.081 0.023 12 13
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.530 0.028 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.631 0.028 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.428 0.028 2 3
P2 Phosphorus diatomic rP#P 1.893   1.922 0.028 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.853 0.028 1 2
CH2NN diazomethane rN=N 1.139   1.168 0.029 2 3
NS+ nitrogen sulfide cation rNS 1.440   1.469 0.029 1 2
AlN Aluminum nitride rN#Al 1.786   1.817 0.030 1 2
C3H4O Cyclopropanone rCC 1.575   1.606 0.031 3 4
O2+ diatomic oxygen cation rOO 1.116   1.149 0.033 1 2
PS phosphorus sulfide rP=S 1.900   1.934 0.034 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.398 0.037 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.120 0.042 1 2
Li2 Lithium diatomic rLiLi 2.673   2.718 0.045 1 2
C4H10O Ethoxy ethane rCO 1.411   1.459 0.048 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.663 0.065 1 2
NaLi lithium sodium rLiNa 2.889   2.961 0.072 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.441 0.149 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.624 0.193 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.263 0.223 1 3
C3H3NO Oxazole rCH 1.075   1.381 0.306 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.404 0.317 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.915 0.405 1 2
360 molecules.