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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.569 -0.208 1 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.993 -0.085 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.350 -0.074 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.423 -0.074 1 2
PS phosphorus sulfide rP=S 1.900   1.829 -0.071 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.510 -0.050 3 5
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
CN Cyano radical rC#N 1.172   1.126 -0.045 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.412 -0.045 2 5
CP Carbon monophosphide rC#P 1.562   1.518 -0.044 1 2
SiN Silicon nitride rSiN 1.575   1.532 -0.043 1 2
C2H Ethynyl radical rC#C 1.217   1.174 -0.043 1 2
C6H5OCH3 Anisole rCO 1.399   1.356 -0.043 1 7
CH3NO3 Methyl nitrate rNO 1.402   1.362 -0.040 1 4
CH3ONO Methyl nitrite rNO 1.398   1.359 -0.039 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.497 -0.039 1 5
C4H10O Ethoxy ethane rCH 1.100   1.062 -0.038 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.434 -0.038 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.528 -0.033 1 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.214 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.487 -0.029 4 5
C4H10O Ethoxy ethane rCH 1.092   1.064 -0.028 4 10
C7H16 heptane rCH 1.121 ±0.007 1.094 -0.027 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.085 -0.027 1 5
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.448 -0.025 1 3
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
CH2NN diazomethane rHC 1.075   1.051 -0.024 1 4
SiC silicon monocarbide rC-Si 1.722   1.698 -0.024 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.087 -0.024 3 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.511 -0.024 1 2
C6H5OCH3 Anisole rCO 1.433   1.410 -0.023 7 8
C4H10O Ethoxy ethane rCH 1.090   1.067 -0.023 4 12
FO Oxygen monofluoride rFO 1.354   1.332 -0.022 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.022 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.492 -0.022 3 9
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.510 -0.021 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.454 -0.021 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.089 -0.020 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.085 -0.020 2 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.085 -0.019 1 7
F2O Difluorine monoxide rFO 1.405   1.387 -0.018 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.081 -0.018 1 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.500 -0.018 3 7
C2H5F fluoroethane rCF 1.398 ±0.007 1.381 -0.017 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.496 -0.017 9 10
C9H8 Indene rCC 1.415 ±0.170 1.398 -0.017 1 2
C5H9N Pentanenitrile rCC 1.478   1.461 -0.017 4 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.453 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.459 -0.016 3 4
HOBr Hypobromous acid rBrO 1.834   1.818 -0.016 2 3
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
HO2 Hydroperoxy radical rOO 1.331   1.315 -0.015 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.355 -0.015 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.353 -0.015 1 2
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
C3H6O Propylene oxide rCC 1.513   1.498 -0.015 2 6
F2 Fluorine diatomic rFF 1.412   1.398 -0.014 1 2
GeH germylidene rHGe 1.588   1.574 -0.014 1 2
H2Se Hydrogen selenide rHSe 1.460   1.446 -0.014 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.094 -0.014 1 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.912 -0.013 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.419 -0.013 4 6
HS+ sulfur monohydride cation rHS 1.374   1.361 -0.013 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.518 -0.013 3 4
CH3COCl Acetyl Chloride rCC 1.506   1.493 -0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.500 -0.012 2 5
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.762 -0.012 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.338 -0.012 1 4
C2H2O2 Ethanedial rCC 1.526   1.514 -0.012 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.338 -0.012 3 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.518 -0.012 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
C5H8 Cyclopentene rCC 1.518   1.506 -0.012 2 4
CH3NO3 Methyl nitrate rCH 1.095   1.083 -0.012 5 8
MgO magnesium oxide rMgO 1.749   1.737 -0.012 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
C7H16 heptane rCC 1.534   1.523 -0.011 1 2
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.434 -0.011 7 8
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
CFCl3 Trichloromonofluoromethane rCF 1.345   1.334 -0.011 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.089 -0.011 5 11
CH3CH2OH Ethanol rCH 1.098   1.088 -0.010 1 6
CH3CH(NH2)COOH Alanine rCC 1.544   1.534 -0.010 3 4
C4H10O Methyl propyl ether rCH 1.107   1.097 -0.010 10 11
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.144 -0.010 1 2
BrO Bromine monoxide rOBr 1.718   1.708 -0.010 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.405 -0.010 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.504 -0.010 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.208 -0.009 2 5
BN boron nitride rB=N 1.325   1.316 -0.009 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.521 -0.009 1 2
CH3CH2CHO Propanal rCC 1.509   1.500 -0.009 2 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.527 -0.009 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.402 -0.009 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.091 -0.009 3 6
CH3NHCH3 Dimethylamine rCH 1.098   1.090 -0.008 3 7
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.926 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.521 -0.008 7 10
C5H5N Pyridine rC:C 1.400   1.392 -0.008 2 5
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.523 -0.008 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.916 -0.008 1 3
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
C4H10O Methyl propyl ether rCC 1.530   1.522 -0.008 5 13
CH3ONO Methyl nitrite rCH 1.090   1.083 -0.007 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
CH2O2 Dioxirane rCO 1.388 ±0.004 1.380 -0.007 1 4
CH3OCHO methyl formate rCO 1.437   1.430 -0.007 1 2
OH Hydroxyl radical rOH 0.970   0.962 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.080 -0.007 1 7
CH2CO Ketene rCH 1.083   1.075 -0.007 1 4
HClO4 perchloric acid rHO 0.980   0.973 -0.007 3 6
CH3COCH2CH3 2-Butanone rCH 1.095   1.088 -0.007 4 9
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.090 -0.007 5 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.419 -0.007 1 2
CH3CH2SH ethanethiol rCH 1.095   1.089 -0.006 1 4
ScH Scandium monohydride rHSc 1.775 ±0.000 1.769 -0.006 1 2
CH3OCHO methyl formate rCH 1.101   1.095 -0.006 3 8
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
C5H8 Ethenylcyclopropane rCC 1.475   1.469 -0.006 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.090 -0.006 1 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.080 -0.006 3 7
C4H10O Methyl propyl ether rCH 1.093   1.087 -0.006 5 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.784 -0.006 1 3
CH3COCH2CH3 2-Butanone rCH 1.093   1.087 -0.006 4 10
P2H4 H2PPH2 rPH 1.417   1.411 -0.006 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.518 -0.006 1 3
CH Methylidyne rCH 1.120   1.114 -0.006 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.343 -0.006 1 2
BH Boron monohydride rBH 1.232   1.227 -0.006 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.085 -0.006 1 6
CH3NO3 Methyl nitrate rCH 1.088   1.083 -0.005 5 6
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.805 -0.005 1 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.410 -0.005 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
NH Imidogen rNH 1.036   1.031 -0.005 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
CuF Copper monofluoride rCuF 1.745 ±0.000 1.740 -0.005 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.005 1 2
NF nitrogen fluoride rNF 1.317   1.312 -0.005 1 2
C3H4O Cyclopropanone rCC 1.575   1.570 -0.005 3 4
C4H10O Methyl propyl ether rCH 1.099   1.094 -0.005 1 2
C3H6 Cyclopropane rCH 1.083   1.078 -0.005 1 4
C4H6 Cyclobutene rCH 1.094   1.089 -0.005 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
D2 Deuterium diatomic rDD 0.742   0.737 -0.005 1 2
As4 Arsenic tetramer rAsAs 2.435   2.431 -0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.737 -0.004 1 2
HD Deuterium hydride rDH 0.741   0.737 -0.004 1 2
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.561 -0.004 3 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.310 -0.004 1 2
C4H8 cyclobutane rCH 1.093   1.089 -0.004 1 5
Br2 Bromine diatomic rBrBr 2.281   2.277 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
OCSe Carbonyl selenide rC=Se 1.709   1.705 -0.004 1 3
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 8
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.080 -0.004 2 6
C3H4O Methylketene rCH 1.083   1.079 -0.004 2 5
C2H5N Aziridine rCH 1.083   1.079 -0.004 3 5
C4H10O Methyl propyl ether rCO 1.413   1.409 -0.004 1 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.088 -0.004 1 3
CH3CH2SH ethanethiol rCH 1.092   1.088 -0.004 1 5
C2H5N Aziridine rCH 1.084   1.080 -0.004 3 6
C4H8 cyclobutane rCH 1.091   1.087 -0.004 1 6
C4H10O Methyl propyl ether rCH 1.094   1.090 -0.004 13 14
SiHCl3 Trichlorosilane rSiH 1.464   1.460 -0.004 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CF Fluoromethylidyne rCF 1.276   1.273 -0.003 1 2
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
CH3OCHO methyl formate rCH 1.086   1.083 -0.003 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.473 -0.003 5 6
C4H10O Methyl propyl ether rCC 1.516   1.513 -0.003 10 13
BCl boron monochloride rBCl 1.719 ±0.000 1.717 -0.003 1 2
P2H4 H2PPH2 rPH 1.414   1.411 -0.003 1 4
CH3CH2SH ethanethiol rCH 1.090   1.087 -0.003 2 7
C4H10O Methyl propyl ether rCH 1.091   1.088 -0.003 5 8
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.090 -0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.002 1 2
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.544 -0.002 1 2
DO Hydroxyl-d rDO 0.970   0.967 -0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.090 -0.002 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.088 -0.002 2 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.089 -0.002 2 6
OCSe Carbonyl selenide rC=O 1.159   1.157 -0.002 1 2
C4H6O Cyclobutanone rCC 1.556   1.554 -0.002 3 5
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
HNO3 Nitric acid rNO 1.406   1.404 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.088 -0.002 9 11
SiH3F monofluorosilane rSiH 1.476   1.474 -0.002 1 3
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
CH2NN diazomethane rC=N 1.300   1.298 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.343 -0.002 2 3
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
C6H5OH phenol rCH 1.082   1.080 -0.002 4 11
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
HS Mercapto radical rSH 1.341   1.340 -0.001 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.273 -0.001 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.504 -0.001 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.354 -0.001 3 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.758 -0.001 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.091 -0.001 5 7
DS Mercapto-d rSD 1.341   1.340 -0.001 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.431 -0.001 8 10
BF Boron monofluoride rBF 1.267 ±0.000 1.266 -0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.088 -0.001 9 10
C6H5OH phenol rCO 1.364   1.363 -0.001 1 7
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.274 -0.001 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.503 -0.001 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.465 -0.001 2 3
C6H5OH phenol rCH 1.084   1.083 -0.001 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 -0.001 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.079 -0.001 5 11
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 -0.001 4 5
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.628 -0.000 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.090 -0.000 1 3
C4H10O Ethoxy ethane rCC 1.517   1.517 -0.000 2 4
CH3CHO Acetaldehyde rCH 1.086   1.086 -0.000 2 5
CH3COCH2CH3 2-Butanone rCH 1.093   1.093 -0.000 3 12
BeH beryllium monohydride rBeH 1.343   1.342 -0.000 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.187 -0.000 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.470 -0.000 1 3
CH3OCHO methyl formate rCO 1.334   1.334 -0.000 2 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.136 -0.000 1 2
SiH Silylidyne rSiH 1.520   1.520 0.000 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.082 0.000 2 8
CCl carbon monochloride rCCl 1.649   1.649 0.000 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.079 0.000 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.080 0.000 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.804 0.000 8 9
CH3CCH propyne rCH 1.060   1.060 0.000 3 4
CH3CH2OH Ethanol rCH 1.088   1.088 0.000 1 5
CCl2 dichloromethylene rCCl 1.711   1.712 0.000 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.180 0.000 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.000 1 3
CHONH2 formamide rNH 1.001   1.001 0.000 3 6
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.764 0.001 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.464 0.001 2 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.918 0.001 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.317 0.001 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.086 0.001 2 4
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.517 0.001 10 13
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
HO2 Hydroperoxy radical rOH 0.971   0.972 0.001 1 3
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
BrF3 Bromine trifluoride rFBr 1.721   1.722 0.001 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.776 0.001 1 2
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.747 0.001 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.648 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.089 0.002 1 2
C2H3 vinyl rCH 1.085   1.087 0.002 2 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
AlH aluminum monohydride rAlH 1.648   1.651 0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.679 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.496 0.003 2 3
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.089 0.003 3 5
AlS Aluminum sulfide rAlS 2.029   2.032 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.500 0.003 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.004 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.330 0.004 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.418 0.004 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.088 0.004 3 9
C4H4N2 1,3-Diazine rCH 1.079   1.083 0.004 3 9
CH3COCH2CH3 2-Butanone rCC 1.512   1.516 0.004 2 3
BS boron sulfide rBS 1.609   1.613 0.004 1 2
C5H5N Pyridine rC:C 1.390   1.394 0.004 3 5
NO3 Nitrogen trioxide rNO 1.238   1.242 0.004 1 2
HOBr Hypobromous acid rOH 0.961   0.965 0.004 1 2
C3H4O Methylketene rCH 1.083   1.087 0.004 3 6
CCl2O Phosgene rC=O 1.177   1.181 0.005 1 2
CS carbon monosulfide rC#S 1.535   1.540 0.005 1 2
ClCN chlorocyanogen rCCl 1.629   1.634 0.005 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.657 0.005 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.449 0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.208 0.006 2 4
C4H10O Methyl propyl ether rCO 1.408   1.414 0.006 9 10
C6H5OH phenol rCH 1.076   1.082 0.006 3 10
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.343 0.006 3 5
ClCN chlorocyanogen rC#N 1.161   1.167 0.006 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.173 0.007 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.672 0.007 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.199 0.007 2 4
C4H6O Cyclobutanone rCC 1.527   1.534 0.007 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.811 0.007 5 8
C3H7N Cyclopropylamine rCH 1.080   1.087 0.007 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.497 0.007 8 14
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
CH3ONO Methyl nitrite rN=O 1.182   1.189 0.007 6 7
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.272 0.007 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.883 0.008 1 2
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
BF3 Borane, trifluoro- rBF 1.307   1.315 0.008 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.603 0.008 1 2
C3H3NO Oxazole rCO 1.357   1.365 0.008 1 5
BO boron monoxide rB=O 1.205   1.212 0.008 1 2
CH3CH2OH Ethanol rCH 1.086   1.094 0.008 2 8
C4H10O Methyl propyl ether rCH 1.086   1.095 0.009 1 4
HNCO Isocyanic acid rC=O 1.164   1.172 0.009 3 4
SSO Disulfur monoxide rS=O 1.456   1.465 0.009 1 2
C2H2 Acetylene rC#C 1.203   1.211 0.009 1 2
SSO Disulfur monoxide rS=S 1.884   1.893 0.009 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.175 0.009 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.337 0.009 2 6
Cl2 Chlorine diatomic rClCl 1.988   1.997 0.009 1 2
B2 Boron diatomic rBB 1.590   1.599 0.009 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.519 0.010 2 3
SiH3F monofluorosilane rSiF 1.595   1.605 0.010 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.773 0.010 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.153 0.011 1 3
SCl sulfur monochloride rSCl 1.975   1.987 0.011 1 2
CCl2O Phosgene rCCl 1.737   1.748 0.011 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.189 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.557 0.012 1 4
PF phosphorus monofluoride rFP 1.593   1.604 0.012 1 2
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.608 0.012 1 3
HOCl hypochlorous acid rClO 1.691   1.704 0.013 1 3
Si2 Silicon diatomic rSiSi 2.246   2.259 0.013 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.737 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
BeF Beryllium monofluoride rBeF 1.361   1.375 0.014 1 2
PCl phosphorus chloride rPCl 2.018   2.031 0.014 1 2
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.524 0.014 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.102 0.014 2 5
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.014 1 2
AlO Aluminum monoxide rAlO 1.618   1.632 0.014 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.233 0.014 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.622 0.015 1 2
BeCl beryllium monochloride rBeCl 1.797   1.812 0.015 1 2
PN Phosphorus mononitride rP#N 1.491   1.506 0.015 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.669 0.015 1 2
LiO lithium oxide rLiO 1.688   1.704 0.015 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.606 0.016 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.814 0.016 1 4
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.763 0.016 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.016 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.483 0.016 1 2
C4H4N2 Pyridazine rCH 1.064   1.080 0.016 1 5
Cl2+ chlorine diatomic cation rClCl 1.892   1.908 0.017 1 2
NO+ nitric oxide cation rN=O 1.066   1.082 0.017 1 2
O2 Oxygen diatomic rO=O 1.208   1.224 0.017 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.658 0.017 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.602 0.017 1 3
C2 Carbon diatomic rC=C 1.243   1.260 0.017 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.399 0.017 1 4
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.556 0.017 1 5
SiF silicon monofluoride rSiF 1.604   1.622 0.018 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.707 0.018 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.518 0.018 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.527 0.020 1 2
SO Sulfur monoxide rS=O 1.481   1.501 0.020 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.433 0.021 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.734 0.021 1 4
PO Phosphorus monoxide rP=O 1.476   1.497 0.021 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.041 0.021 1 3
PO- phosphorus monoxide anion rOP 1.540   1.561 0.021 1 2
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.043 0.022 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.152 0.022 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.193 0.022 1 2
BeO beryllium oxide rBe=O 1.331   1.354 0.023 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.427 0.023 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
As2 Arsenic diatomic rAs#As 2.103   2.127 0.025 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.493 0.026 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.638 0.026 1 3
AlC Aluminum carbide rC=Al 1.955   1.982 0.027 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.914 0.028 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.086 0.028 12 13
NaF sodium fluoride rNaF 1.926 ±0.000 1.954 0.028 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.430 0.030 2 3
CH2NN diazomethane rN=N 1.139   1.170 0.031 2 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.634 0.031 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.856 0.031 1 2
P2 Phosphorus diatomic rP#P 1.893   1.926 0.033 1 2
MgOH magnesium hydroxide rMgO 1.767   1.800 0.033 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.473 0.033 1 2
AlN Aluminum nitride rN#Al 1.786   1.822 0.035 1 2
O2+ diatomic oxygen cation rOO 1.116   1.154 0.038 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.542 0.040 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.402 0.041 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.044 0.042 1 2
SF Monosulfur monofluoride rSF 1.599   1.649 0.050 1 2
CaCl calcium monochloride rClCa 2.437   2.487 0.050 1 2
C4H10O Ethoxy ethane rCO 1.411   1.464 0.053 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.665 0.067 1 2
Li2 Lithium diatomic rLiLi 2.673   2.750 0.077 1 2
NaLi lithium sodium rLiNa 2.889   2.974 0.085 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 1.626 0.195 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.275 0.235 1 3
C3H3NO Oxazole rCH 1.075   1.386 0.311 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.409 0.322 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.915 0.405 1 2
437 molecules.