National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at LSDA/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.799 -0.790 1 2
Na2 Sodium diatomic rNaNa 3.079   2.374 -0.705 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.019 -0.511 1 2
NaLi lithium sodium rLiNa 2.889   2.425 -0.464 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.417 -0.357 1 2
LiO lithium oxide rLiO 1.688   1.447 -0.241 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.513 -0.232 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.661 -0.225 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.284 -0.218 1 2
CuH Copper monohydride rHCu 1.463   1.272 -0.190 1 2
GeH germylidene rHGe 1.588   1.403 -0.185 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.002 -0.178 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.750 -0.176 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.185 -0.176 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.905 -0.173 1 2
MgS magnesium sulfide rMgS 2.143   1.977 -0.165 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.094 -0.148 1 2
LiOH lithium hydroxide rLiO 1.582   1.451 -0.131 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.041 -0.129 1 2
As2 Arsenic diatomic rAs#As 2.103   1.980 -0.123 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.441 -0.123 1 2
MgO magnesium oxide rMgO 1.749   1.645 -0.104 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.548 -0.104 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.067 -0.097 1 2
MgH magnesium monohydride rMgH 1.730   1.634 -0.096 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.927 -0.094 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.173 -0.091 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.736 -0.084 1 2
AlS Aluminum sulfide rAlS 2.029   1.948 -0.081 1 2
As4 Arsenic tetramer rAsAs 2.435   2.363 -0.072 1 2
Si2 Silicon diatomic rSiSi 2.246   2.175 -0.071 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.469 -0.066 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.661 -0.063 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.647 -0.062 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.534 -0.061 1 2
BeS beryllium sulfide rBe=S 1.742   1.684 -0.057 1 2
AlC Aluminum carbide rC=Al 1.955   1.898 -0.057 1 2
MgF Magnesium monofluoride rMgF 1.750   1.694 -0.056 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.642 -0.051 1 2
AlH aluminum monohydride rAlH 1.648   1.600 -0.048 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.464 -0.047 1 2
MgCl magnesium monochloride rMgCl 2.199   2.154 -0.045 1 2
AlN Aluminum nitride rN#Al 1.786   1.743 -0.044 1 2
F2 Fluorine diatomic rFF 1.412   1.369 -0.043 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.535 -0.041 11 15
B2 Boron diatomic rBB 1.590   1.550 -0.040 1 2
BeF Beryllium monofluoride rBeF 1.361   1.322 -0.039 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.631 -0.036 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.568 -0.034 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.446 -0.034 1 2
B2H6 Diborane rBH 1.200   1.168 -0.032 1 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.215 -0.031 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.100 -0.030 2 7
CH2O2 Dioxirane rOO 1.516 ±0.003 1.485 -0.030 4 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.533 -0.027 3 5
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.024 -0.027 1 2
BS boron sulfide rBS 1.609   1.583 -0.026 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.454 -0.026 1 2
SiH3Cl chlorosilane rSiH 1.475   1.450 -0.025 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.909 -0.025 1 2
P2 Phosphorus diatomic rP#P 1.893   1.871 -0.023 1 2
AlO Aluminum monoxide rAlO 1.618   1.597 -0.021 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.909 -0.020 1 2
SiH3F monofluorosilane rSiH 1.476   1.456 -0.020 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.517 -0.019 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.542 -0.019 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.251 -0.017 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.455 -0.017 6 8
C7H16 heptane rCH 1.121 ±0.007 1.104 -0.017 1 8
BeH beryllium monohydride rBeH 1.343   1.327 -0.015 1 2
BH3 boron trihydride rBH 1.190   1.176 -0.014 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.313 -0.013 1 2
C3H4O Cyclopropanone rCC 1.575   1.562 -0.013 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.104 -0.013 1 5
CP Carbon monophosphide rC#P 1.562   1.549 -0.013 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.642 -0.013 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.864 -0.011 1 2
C9H8 Indene rCC 1.415 ±0.170 1.405 -0.010 1 2
SiN Silicon nitride rSiN 1.575   1.565 -0.010 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.726 -0.010 1 2
SiH Silylidyne rSiH 1.520   1.511 -0.009 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.543 -0.008 9 12
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.362 -0.008 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.465 -0.008 1 3
BeCl beryllium chloride rBeCl 1.797   1.790 -0.008 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.457 -0.007 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.508 -0.006 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.106 -0.006 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.392 -0.006 1 3
D2 Deuterium diatomic rDD 0.742   0.736 -0.006 1 2
HD Deuterium hydride rDH 0.741   0.736 -0.006 1 2
H2 Hydrogen diatomic rHH 0.741   0.736 -0.005 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.104 -0.005 2 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.364 -0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.607 -0.004 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.471 -0.004 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.922 -0.003 1 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.101 -0.003 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.102 -0.003 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.342 -0.003 1 2
C4H4N2 Succinonitrile rCC 1.561   1.558 -0.003 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.342 -0.003 2 3
CH3CH2CHO Propanal rCH 1.103   1.100 -0.003 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.443 -0.002 7 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.511 -0.002 9 10
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.109 -0.002 3 4
C2H2O2 Ethanedial rCH 1.132   1.131 -0.001 1 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.504 -0.001 1 5
P2H4 H2PPH2 rPH 1.417   1.416 -0.001 1 3
C5H8 Cyclopentene rCC 1.518   1.518 -0.000 2 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.514 0.000 3 9
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
P2H4 H2PPH2 rPH 1.414   1.415 0.001 1 4
C2H Ethynyl radical rC#C 1.217   1.217 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.805 0.001 8 9
C5H5N Pyridine rC:C 1.400   1.401 0.001 2 5
CH3CH2CHO Propanal rCH 1.105   1.107 0.002 2 8
C4H6O Cyclobutanone rCC 1.556   1.558 0.002 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
CH3CH2OH Ethanol rCH 1.098   1.100 0.002 1 6
C5H9N Pentanenitrile rCC 1.478   1.480 0.002 4 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.534 0.003 1 2
C6H12 Cyclohexane rCH 1.101   1.104 0.003 1 7
C6H5OCH3 Anisole rCO 1.399   1.402 0.003 1 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.533 0.003 1 3
H2Se Hydrogen selenide rHSe 1.460   1.464 0.004 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
CH3ONO Methyl nitrite rCH 1.102   1.106 0.004 1 4
CH3CH2CHO Propanal rCH 1.096   1.100 0.004 1 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.359 0.004 3 5
FO Oxygen monofluoride rFO 1.354   1.358 0.004 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.470 0.004 2 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.104 0.004 5 11
BeO beryllium oxide rBe=O 1.331   1.335 0.004 1 2
C2H2 Acetylene rC#C 1.203   1.207 0.004 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
C6H6 Fulvene rC=C 1.349 ±0.002 1.353 0.005 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.271 0.005 1 2
C4H10O Methyl propyl ether rCC 1.530   1.535 0.005 5 13
C6H6 Fulvene rCC 1.476 ±0.008 1.481 0.005 5 6
C8H8 cubane rCH 1.097   1.102 0.005 1 9
F2O Difluorine monoxide rFO 1.405   1.411 0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.518 0.006 2 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.438 0.006 8 10
C7H16 heptane rCC 1.534   1.540 0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.514 0.006 2 6
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
CH2CHCH2CH3 1-Butene rCC 1.536   1.542 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
C4H10O Methyl propyl ether rCH 1.093   1.101 0.008 5 6
CH2NH Methanimine rCH 1.103   1.111 0.008 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.532 0.008 1 3
C3H8 Propane rCH 1.096   1.104 0.008 1 4
C4H8 cyclobutane rCH 1.093   1.101 0.008 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.096 0.008 2 3
C4H10O Ethoxy ethane rCH 1.092   1.100 0.008 4 10
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.100 0.008 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.101 0.009 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.101 0.009 1 2
CH3CCH propyne rCH 1.096   1.105 0.009 1 5
CH3CH2CHO Propanal rCC 1.523   1.532 0.009 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.099 0.009 1 3
C4H6 Cyclobutene rCC 1.517   1.526 0.009 1 3
CH4 Methane rCH 1.087 ±0.001 1.096 0.009 1 2
C4H10O Methyl propyl ether rCH 1.091   1.100 0.009 5 8
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.106 0.009 5 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.100 0.010 1 7
C4H10O Methyl propyl ether rCH 1.094   1.104 0.010 13 14
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.347 0.010 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.686 0.010 1 2
C4H10O Ethoxy ethane rCH 1.090   1.100 0.010 4 12
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.100 0.010 2 7
CH3CH2CH2CH3 Butane rCC 1.531   1.541 0.010 1 2
C6H12 Cyclohexane rCH 1.093   1.104 0.010 1 13
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
C4H6 Cyclobutene rCH 1.094   1.105 0.011 3 7
C4H10O Methyl propyl ether rCH 1.107   1.118 0.011 10 11
CH2CO Ketene rCH 1.083   1.093 0.011 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.111 0.011 1 11
PH phosphorus monohydride rPH 1.422   1.433 0.011 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.348 0.011 3 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.525 0.011 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.102 0.012 1 4
C3H7SH 1-Propanethiol rCC 1.529   1.541 0.012 7 10
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.389 0.012 5 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.530 0.012 3 7
CH3CH2Cl Ethyl chloride rCH 1.090   1.102 0.012 1 3
B2H6 Diborane rBH 1.320   1.332 0.012 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.104 0.012 5 7
CH3CH2OH Ethanol rCH 1.088   1.100 0.012 1 5
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.816 0.012 5 8
C4H4N2 1,3-Diazine rCH 1.087   1.099 0.012 1 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.099 0.013 3 7
C3H4N2 1H-Pyrazole rCH 1.080   1.093 0.013 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.103 0.013 9 11
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.101 0.014 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.097 0.014 5 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.484 0.014 1 5
C5H5N Pyridine rC:C 1.390   1.404 0.014 3 5
CH3NC methyl isocyanide rCH 1.094   1.108 0.014 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.938 0.014 1 3
C3H6O Propylene oxide rCC 1.513   1.527 0.014 2 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.477 0.014 2 3
C6H6 Fulvene rCC 1.470 ±0.004 1.484 0.014 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.096 0.014 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.103 0.014 9 10
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.100 0.014 3 8
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.109 0.014 2 6
C3H4O Methylketene rCH 1.083   1.097 0.014 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.543 0.015 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.113 0.015 3 5
C3H4 cyclopropene rCH 1.088   1.103 0.015 1 6
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.145 0.015 1 2
C4H4N2 Succinonitrile rCC 1.465   1.480 0.015 1 3
CH2 Methylene rCH 1.085   1.100 0.015 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
CH3NO3 Methyl nitrate rCH 1.095   1.110 0.015 5 8
C3H6 Cyclopropane rCC 1.501   1.516 0.015 1 2
C4H6 Cyclobutene rCH 1.083   1.098 0.015 1 5
C2H5N Aziridine rCH 1.084   1.099 0.015 3 6
C6H5OH phenol rCH 1.082   1.097 0.015 4 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.115 0.016 2 6
C6H5OH phenol rCH 1.084   1.100 0.016 2 9
C3H7SH 1-Propanethiol rCH 1.090   1.106 0.016 8 10
CH3ONO Methyl nitrite rCH 1.090   1.106 0.016 1 3
C3H4N2 1H-Imidazole rCH 1.079   1.095 0.016 3 4
C4H10O Methyl propyl ether rCH 1.099   1.115 0.016 1 2
C2H5N Aziridine rCH 1.083   1.099 0.016 3 5
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.366 0.016 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.959 0.017 1 2
CH3CH2CHO Propanal rCH 1.115   1.132 0.017 3 10
SiH+ silicon monohydride cation rHSi 1.504   1.521 0.017 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.101 0.017 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.095 0.017 3 9
P2+ phosphorus dimer cation rPP 1.986   2.003 0.017 1 2
C3H4O Methylketene rCH 1.083   1.100 0.017 3 6
CH2CHF Ethene, fluoro- rCH 1.077   1.094 0.017 2 5
C6H6 Fulvene rCH 1.080 ±0.005 1.098 0.018 5 11
C4H10O Propane, 2-methoxy- rCH 1.095   1.113 0.018 1 2
C6H5OH phenol rC:C 1.398   1.416 0.018 1 2
CH3CHO Acetaldehyde rCH 1.114   1.132 0.018 1 4
C4H10O Ethoxy ethane rCH 1.100   1.118 0.018 2 6
CH2CHCl Ethene, chloro- rCH 1.079   1.097 0.018 2 5
C3H4N2 1H-Imidazole rCH 1.078   1.096 0.019 5 6
CH3NO3 Methyl nitrate rCH 1.088   1.107 0.019 5 6
CH2NN diazomethane rC=N 1.300   1.319 0.019 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.112 0.019 1 3
C3H4N2 1H-Imidazole rCH 1.079   1.098 0.019 7 8
CH2NN diazomethane rHC 1.075   1.094 0.019 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.101 0.019 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.104 0.020 3 9
C5H10 2-Pentene, (Z)- rCC 1.490   1.510 0.020 8 14
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.571 0.020 3 6
CH3OCHO methyl formate rCH 1.101   1.121 0.020 3 8
CH3CH2Cl Ethyl chloride rCH 1.086   1.106 0.020 2 7
C4H10O Ethoxy ethane rCC 1.517   1.537 0.020 2 4
CH3COCl Acetyl Chloride rCC 1.506   1.526 0.020 1 2
PS phosphorus sulfide rP=S 1.900   1.920 0.020 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
C2 Carbon diatomic rC=C 1.243   1.263 0.021 1 2
CH3OCHO methyl formate rCH 1.086   1.107 0.021 1 5
C2H2 Acetylene rCH 1.063   1.084 0.021 1 3
C3H4 cyclopropene rCH 1.072   1.093 0.021 2 4
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.530 0.021 2 3
BO boron monoxide rB=O 1.205   1.226 0.022 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.107 0.022 2 4
CH3CCH propyne rCH 1.060   1.082 0.022 3 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.515 0.022 2 3
C3H4N2 1H-Imidazole rCN 1.377   1.400 0.023 3 9
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.131 0.023 1 5
C6H5OH phenol rCH 1.076   1.099 0.023 3 10
BH Boron monohydride rBH 1.232   1.256 0.023 1 2
BF3 Borane, trifluoro- rBF 1.307   1.330 0.023 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.113 0.024 1 4
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.103 0.024 1 9
HBr hydrogen bromide rHBr 1.414 ±0.000 1.439 0.024 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.113 0.025 2 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.111 0.025 3 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.451 0.025 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.115 0.025 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.088 0.025 4 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.542 0.026 10 13
C4H4N2 1,3-Diazine rCH 1.082   1.108 0.026 2 8
BN boron nitride rB=N 1.325   1.351 0.026 1 2
C4H10O Methyl propyl ether rCC 1.516   1.542 0.026 10 13
C4H4N2 1,3-Diazine rCH 1.079   1.105 0.026 3 9
CH3NH2 methyl amine rCN 1.471 ±0.003 1.497 0.026 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.122 0.027 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.502 0.027 3 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.459 0.027 4 6
C3H7N Cyclopropylamine rCH 1.080   1.108 0.028 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.463 0.028 1 2
C6H5OCH3 Anisole rCO 1.433   1.461 0.028 7 8
C4H6 Methylenecyclopropane rCC 1.457   1.485 0.028 2 5
C5H8 Spiropentane rCC 1.470   1.499 0.029 1 2
CH3ONO Methyl nitrite rCO 1.437   1.466 0.029 1 2
C4H10O Methyl propyl ether rCH 1.086   1.115 0.029 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.195 0.029 1 2
SH Mercapto radical rSH 1.341   1.371 0.030 1 2
DS Mercapto-d rSD 1.341   1.371 0.030 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.537 0.030 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.113 0.031 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.121 0.031 1 4
C6H5OH phenol rCO 1.364   1.395 0.031 1 7
CN- cyanide anion rC#N 1.177 ±0.004 1.208 0.031 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.541 0.032 1 2
MgOH magnesium hydroxide rMgO 1.767   1.799 0.032 1 2
C3H5 Allyl radical rCH 1.069   1.101 0.032 1 2
CH3CH2OH Ethanol rCH 1.086   1.119 0.033 2 8
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.503 0.033 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.518 0.034 4 11
HO2 Hydroperoxy radical rOO 1.331   1.364 0.034 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.398 0.034 8 9
C2H2O2 Ethanedial rCC 1.526   1.560 0.034 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.385 0.035 3 5
CH3OCHO methyl formate rCO 1.437   1.472 0.035 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.451 0.036 3 4
C4H4N2 Pyridazine rCH 1.064   1.100 0.036 1 5
CS carbon monosulfide rC#S 1.535   1.571 0.036 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.366 0.037 1 7
C4H10O Methyl propyl ether rCO 1.413   1.450 0.037 1 9
LiOH lithium hydroxide rOH 0.969   1.007 0.037 1 3
PN Phosphorus mononitride rP#N 1.491   1.528 0.037 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.828 0.038 1 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.257 0.038 1 4
C3H4N2 1H-Imidazole rCN 1.382   1.420 0.038 1 5
C3O2 Carbon suboxide rC=C 1.251   1.289 0.038 1 2
Br2 Bromine diatomic rBrBr 2.281   2.319 0.038 1 2
C2H Ethynyl radical rCH 1.047   1.085 0.038 1 3
SiF silicon monofluoride rSiF 1.604   1.643 0.038 1 2
CH3CH2CHO Propanal rCC 1.509   1.548 0.039 2 3
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.076 0.039 1 2
NF nitrogen fluoride rNF 1.317   1.357 0.040 1 2
C4H6O Cyclobutanone rCC 1.527   1.567 0.040 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.091 0.040 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.462 0.040 5 14
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.452 0.041 1 2
C3H3NO Oxazole rCO 1.357   1.400 0.042 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.459 0.043 1 5
C5H10 2-Pentene, (Z)- rCH 1.058   1.101 0.043 12 13
CH3NH2 methyl amine rNH 1.018 ±0.001 1.062 0.044 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.269 0.045 1 2
C4H10O Ethoxy ethane rCO 1.411   1.456 0.045 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.361 0.045 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.233 0.046 1 3
SH+ sulfur monohydride cation rHS 1.374   1.420 0.046 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.027 0.047 6 8
CN Cyano radical rC#N 1.172   1.219 0.047 1 2
CF Fluoromethylidyne rCF 1.276   1.323 0.047 1 2
SiH3F monofluorosilane rSiF 1.595   1.642 0.048 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.554 0.049 1 2
HOBr Hypobromous acid rBrO 1.834   1.883 0.049 2 3
C4H10O Methyl propyl ether rCO 1.408   1.457 0.049 9 10
ClCN chlorocyanogen rC#N 1.161   1.212 0.051 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.084 0.051 1 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.218 0.052 2 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.113 0.052 1 2
CCl2O Phosgene rC=O 1.177   1.228 0.052 1 2
NH2CONH2 Urea rNH 0.998   1.050 0.052 4 8
PF phosphorus monofluoride rFP 1.593   1.648 0.055 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.646 0.056 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.769 0.057 2 6
CHClCCl2 Trichloroethylene rCCl 1.720   1.778 0.058 2 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.250 0.058 2 4
C4H4N2 1,3-Diazine rC:N 1.328   1.386 0.058 2 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.412 0.059 5 10
CH2CO Ketene rC=O 1.162   1.221 0.059 2 3
OCSe Carbonyl selenide rC=O 1.159   1.218 0.059 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.508 0.060 1 2
S2 Sulfur diatomic rS=S 1.889   1.949 0.060 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.081 0.061 1 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.409 0.061 1 2
SF Monosulfur monofluoride rSF 1.599   1.661 0.062 1 2
HNCO Isocyanic acid rC=O 1.164   1.226 0.062 3 4
HF+ hydrogen fluoride cation rHF 1.014   1.078 0.064 1 2
CH Methylidyne rCH 1.120   1.185 0.065 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.190 0.066 1 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.195 0.067 1 2
HClO4 perchloric acid rHO 0.980   1.048 0.068 3 6
SiF4 Silicon tetrafluoride rSiF 1.554   1.624 0.070 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.829 0.070 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.345 0.070 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.345 0.070 1 2
H2O Water rOH 0.958 ±0.000 1.030 0.072 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.331 0.073 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.461 0.073 1 4
C3H8O2 Methane, dimethoxy- rCO 1.382   1.456 0.074 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.379 0.074 2 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.292 0.075 2 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.246 0.075 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.211 0.075 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.873 0.075 1 4
PCl phosphorus chloride rPCl 2.018   2.096 0.078 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.081 0.079 1 2
C3O2 Carbon suboxide rC=O 1.146   1.225 0.079 2 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.623 0.079 3 4
BCl boron monochloride rBCl 1.719 ±0.000 1.799 0.079 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.998 0.080 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.627 0.081 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.998 0.081 1 2
O2 Oxygen diatomic rO=O 1.208   1.289 0.081 1 2
ClCN chlorocyanogen rCCl 1.629   1.711 0.082 1 2
CH3OCHO methyl formate rCO 1.334   1.417 0.083 2 3
PO Phosphorus monoxide rP=O 1.476   1.559 0.083 1 2
HOBr Hypobromous acid rOH 0.961   1.045 0.084 1 2
DO Hydroxyl-d rDO 0.970   1.054 0.084 1 2
OH Hydroxyl radical rOH 0.970   1.054 0.084 1 2
NH Imidogen rNH 1.036   1.121 0.085 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.725 0.085 1 2
CH2NN diazomethane rN=N 1.139   1.225 0.086 2 3
CCl2O Phosgene rCCl 1.737   1.823 0.087 2 3
N3 azide radical rNN 1.181   1.270 0.089 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.701 0.089 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.915 0.090 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.588 0.091 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.867 0.091 1 2
N2 Nitrogen diatomic rN#N 1.098   1.189 0.091 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.246 0.092 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.274 0.092 6 7
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.384 0.092 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.297 0.095 2 4
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.860 0.096 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.673 0.096 1 5
PF+ phosphorus monofluoride cation rFP 1.500   1.597 0.096 1 2
HO2 Hydroperoxy radical rOH 0.971   1.067 0.096 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.212 0.097 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.743 0.097 1 2
MgOH magnesium hydroxide rOH 0.940   1.038 0.098 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.540 0.100 1 2
SCl sulfur monochloride rSCl 1.975   2.076 0.100 1 2
PO- phosphorus monoxide anion rOP 1.540   1.642 0.102 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.248 0.106 1 3
HOCl hypochlorous acid rClO 1.691   1.797 0.106 1 3
CH3ONO Methyl nitrite rNO 1.398   1.504 0.106 2 6
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.917 0.107 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.736 0.108 1 2
HNO3 Nitric acid rNO 1.406   1.514 0.108 1 2
NO3 Nitrogen trioxide rNO 1.238   1.347 0.109 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.878 0.116 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.186 0.116 1 2
BrO Bromine monoxide rOBr 1.718   1.835 0.117 1 2
SSO Disulfur monoxide rS=S 1.884   2.001 0.117 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.436 0.122 1 2
SO Sulfur monoxide rS=O 1.481   1.603 0.122 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.732 0.125 1 2
CaCl calcium monochloride rClCa 2.437   2.563 0.126 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.571 0.128 1 2
CCl2 dichloromethylene rCCl 1.711   1.842 0.131 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.599 0.132 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.154 0.134 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.558 0.134 1 2
OH- hydroxide anion rOH 0.964   1.104 0.140 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.542 0.140 1 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.915 0.141 1 3
O2+ diatomic oxygen cation rOO 1.116   1.258 0.141 1 2
NO+ nitric oxide cation rN=O 1.066   1.208 0.142 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.677 0.143 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.746 0.150 1 2
CCl carbon monochloride rCCl 1.649   1.800 0.151 1 2
SSO Disulfur monoxide rS=O 1.456   1.620 0.164 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.755 0.170 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.780 0.170 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.605 0.174 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.921 0.174 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.587 0.175 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.270 0.189 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.081 0.189 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.235 0.195 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.743 0.198 1 4
BrF3 Bromine trifluoride rFBr 1.721   1.920 0.199 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.173 0.206 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.994 0.217 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.931 0.242 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.759 0.345 1 2
C3H3NO Oxazole rCH 1.075   1.423 0.348 3 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.960 0.362 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.766 0.362 1 4
ClFO3 Perchloryl fluoride rCl=O 1.400   1.762 0.362 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.451 0.364 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 2.074 0.433 1 3
490 molecules.