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 HF/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.849 -0.740 1 2
Na2 Sodium diatomic rNaNa 3.079   2.359 -0.720 1 2
NaLi lithium sodium rLiNa 2.889   2.496 -0.393 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.444 -0.330 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.654 -0.233 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.310 -0.220 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.324 -0.178 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.753 -0.173 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.407 -0.157 1 2
LiOH lithium hydroxide rLiO 1.582   1.432 -0.149 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.507 -0.145 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.038 -0.142 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.220 -0.141 1 2
GeH germylidene rHGe 1.588   1.457 -0.131 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.046 -0.124 1 2
As2 Arsenic diatomic rAs#As 2.103   1.979 -0.124 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.640 -0.106 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.418 -0.097 4 5
F2 Fluorine diatomic rFF 1.412   1.315 -0.097 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.933 -0.088 1 2
P2 Phosphorus diatomic rP#P 1.893   1.808 -0.086 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.511 -0.084 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.519 -0.083 1 2
LiO lithium oxide rLiO 1.688   1.612 -0.076 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.172 -0.074 1 2
As4 Arsenic tetramer rAsAs 2.435   2.363 -0.072 1 2
AlS Aluminum sulfide rAlS 2.029   1.958 -0.071 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.465 -0.070 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.862 -0.068 1 2
BeF Beryllium monofluoride rBeF 1.361   1.297 -0.064 1 2
BeO beryllium oxide rBe=O 1.331   1.269 -0.062 1 2
P2+ phosphorus dimer cation rPP 1.986   1.926 -0.060 1 2
B2 Boron diatomic rBB 1.590   1.531 -0.059 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.422 -0.058 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.636 -0.057 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.212 -0.056 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.424 -0.056 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.457 -0.054 1 2
SiH3Cl chlorosilane rSiH 1.475   1.423 -0.052 1 3
BS boron sulfide rBS 1.609   1.557 -0.052 1 2
SiH Silylidyne rSiH 1.520   1.470 -0.050 1 2
C6H5OCH3 Anisole rCO 1.399   1.350 -0.049 1 7
F2O Difluorine monoxide rFO 1.405   1.356 -0.049 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.083 -0.047 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.514 -0.046 3 5
OCSe Carbonyl selenide rC=Se 1.709   1.663 -0.046 1 3
B2H6 Diborane rBH 1.200   1.154 -0.046 1 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.324 -0.044 1 2
MgO magnesium oxide rMgO 1.749   1.706 -0.043 1 2
BeH beryllium monohydride rBeH 1.343   1.301 -0.041 1 2
AlC Aluminum carbide rC=Al 1.955   1.916 -0.040 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.615 -0.039 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.426 -0.038 1 2
H2CS Thioformaldehyde rC=S 1.611   1.574 -0.037 1 2
P2H4 H2PPH2 rPH 1.417   1.381 -0.036 1 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.291 -0.036 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.540 -0.036 11 15
SiO Silicon monoxide rSiO 1.510 ±0.000 1.475 -0.035 1 2
C6H5OCH3 Anisole rCO 1.433   1.398 -0.035 7 8
P2H4 H2PPH2 rPH 1.414   1.380 -0.034 1 4
C2H2 Acetylene rC#C 1.203   1.168 -0.034 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.312 -0.033 2 3
C3H4O Cyclopropanone rCC 1.575   1.542 -0.033 3 4
SiH+ silicon monohydride cation rHSi 1.504   1.471 -0.033 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.503 -0.033 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.082 -0.033 2 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.441 -0.032 1 3
PN Phosphorus mononitride rP#N 1.491   1.459 -0.032 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.324 -0.031 3 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.467 -0.030 1 2
BH3 boron trihydride rBH 1.190   1.160 -0.030 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.319 -0.030 1 2
D2 Deuterium diatomic rDD 0.742   0.712 -0.029 1 2
H2 Hydrogen diatomic rHH 0.741   0.712 -0.029 1 2
HD Deuterium hydride rDH 0.741   0.712 -0.029 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.447 -0.028 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.089 -0.028 1 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.648 -0.028 1 2
C9H8 Indene rCC 1.415 ±0.170 1.387 -0.028 1 2
PS phosphorus sulfide rP=S 1.900   1.873 -0.027 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.288 -0.026 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.243 -0.024 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.241 -0.023 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.315 -0.022 3 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.316 -0.022 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.088 -0.021 2 8
H2Se Hydrogen selenide rHSe 1.460   1.440 -0.020 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.084 -0.020 1 7
BH Boron monohydride rBH 1.232   1.213 -0.020 1 2
BN boron nitride rB=N 1.325   1.305 -0.020 1 2
AlN Aluminum nitride rN#Al 1.786   1.767 -0.019 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
CH2NN diazomethane rC=N 1.300   1.282 -0.018 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
PH+ phosphorus monohydride cation rHP 1.435   1.417 -0.018 1 2
CH3CH2CHO Propanal rCH 1.103   1.086 -0.017 1 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.545 -0.016 1 5
CH3CH2CHO Propanal rCH 1.105   1.090 -0.015 2 8
C5H5N Pyridine rC:C 1.400   1.385 -0.015 2 5
CN- cyanide anion rC#N 1.177 ±0.004 1.162 -0.015 1 2
BO boron monoxide rB=O 1.205   1.190 -0.014 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.500 -0.014 3 9
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.499 -0.014 9 10
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.152 -0.014 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.086 -0.014 3 6
C6H12 Cyclohexane rCH 1.101   1.088 -0.013 1 7
CH3CH2OH Ethanol rCH 1.098   1.086 -0.012 1 6
C2H5F fluoroethane rCF 1.398 ±0.007 1.386 -0.012 1 3
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.724 -0.012 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.088 -0.012 5 11
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.864 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.026 -0.011 1 2
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 3
CH3CH2CHO Propanal rCH 1.096   1.086 -0.010 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 4
C4H10O Methyl propyl ether rCH 1.107   1.097 -0.010 10 11
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
CH3COCH2CH3 2-Butanone rCH 1.096   1.086 -0.010 1 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.508 -0.010 3 7
CH3CHS Thioacetaldehyde rCH 1.098   1.089 -0.009 2 6
CH3NHCH3 Dimethylamine rCH 1.098   1.089 -0.009 3 7
C2 Carbon diatomic rC=C 1.243   1.233 -0.009 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.086 -0.009 4 9
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.079 -0.008 11 12
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.796 -0.008 8 9
BH+ boron monohydride cation rHB 1.215   1.207 -0.008 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.156 -0.008 1 2
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.092 -0.008 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.089 -0.008 5 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.321 -0.008 1 7
CH2CO Ketene rCH 1.083   1.075 -0.007 1 4
C3H8 Propane rCH 1.096   1.089 -0.007 1 4
C4H10O Methyl propyl ether rCH 1.093   1.086 -0.007 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
CH3COCH2CH3 2-Butanone rCH 1.093   1.086 -0.007 4 10
C4H8 cyclobutane rCH 1.093   1.087 -0.007 1 5
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
C4H4N2 Succinonitrile rCC 1.561   1.555 -0.006 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.081 -0.006 1 7
C4H10O Ethoxy ethane rCH 1.092   1.086 -0.006 4 10
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.086 -0.006 3 9
CH3COCH2CH3 2-Butanone rCH 1.091   1.085 -0.006 1 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.086 -0.006 1 2
C6H5OH phenol rC:C 1.398   1.392 -0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.086 -0.006 1 3
C4H10O Methyl propyl ether rCH 1.094   1.088 -0.006 13 14
C2H5F fluoroethane rCH 1.091 ±0.007 1.085 -0.006 2 6
CH2CHCl Ethene, chloro- rCH 1.090   1.085 -0.005 1 4
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.546 -0.005 9 12
C4H6 Cyclobutene rCH 1.094   1.089 -0.005 3 7
C4H10O Methyl propyl ether rCH 1.091   1.086 -0.005 5 8
C6H12 Cyclohexane rCH 1.093   1.088 -0.005 1 13
CH3NHCH3 Dimethylamine rCH 1.098   1.093 -0.005 3 5
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
C4H10O Ethoxy ethane rCH 1.090   1.086 -0.004 4 12
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.104 -0.004 1 5
C4H8 cyclobutane rCH 1.091   1.087 -0.004 1 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.086 -0.004 2 7
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.095 -0.004 2 6
C4H10O Methyl propyl ether rCH 1.099   1.095 -0.004 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
C3H4N2 1H-Pyrazole rCH 1.080   1.076 -0.004 3 4
HOBr Hypobromous acid rBrO 1.834   1.830 -0.004 2 3
CH4 Methane rCH 1.087 ±0.001 1.083 -0.004 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.089 -0.004 3 12
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.086 -0.004 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.087 -0.004 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 7
SH Mercapto radical rSH 1.341   1.338 -0.003 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.089 -0.003 5 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.562 -0.003 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.087 -0.003 9 11
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
C4H10O Ethoxy ethane rCH 1.100   1.097 -0.003 2 6
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.374 -0.003 5 7
CH3NO3 Methyl nitrate rCH 1.095   1.093 -0.002 5 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.368 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH3CH2OH Ethanol rCH 1.088   1.086 -0.002 1 5
ClCN chlorocyanogen rC#N 1.161   1.159 -0.002 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.087 -0.002 9 10
C5H5N Pyridine rC:C 1.390   1.388 -0.002 3 5
C3H4N2 1H-Pyrazole rCH 1.083   1.081 -0.002 5 6
C6H5OH phenol rCH 1.084   1.082 -0.002 2 9
C4H10O Propane, 2-methoxy- rCH 1.095   1.093 -0.002 1 2
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.471 -0.001 6 8
C3H4N2 1H-Pyrazole rCH 1.082   1.081 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.086 -0.001 1 2
C6H5OH phenol rCH 1.082   1.081 -0.001 4 11
C4H6O Cyclobutanone rCC 1.556   1.555 -0.001 3 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.084 -0.000 2 6
C2H3 vinyl rCH 1.085   1.085 -0.000 2 4
C2H5N Aziridine rCH 1.084   1.084 0.000 3 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.093 0.000 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.081 0.001 2 6
CH3ONO Methyl nitrite rCH 1.090   1.091 0.001 1 3
C3H4N2 1H-Imidazole rCH 1.079   1.079 0.001 3 4
C2H5N Aziridine rCH 1.083   1.084 0.001 3 5
CH3OCHO methyl formate rCO 1.437   1.438 0.001 1 2
BeCl beryllium chloride rBeCl 1.797   1.798 0.001 1 2
S2 Sulfur diatomic rS=S 1.889   1.890 0.001 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.081 0.001 5 11
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.805 0.001 5 8
C3H6 Cyclopropane rCC 1.501   1.503 0.002 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.221 0.002 1 4
C3H4N2 1H-Imidazole rCH 1.078   1.079 0.002 5 6
BF3 Borane, trifluoro- rBF 1.307   1.309 0.002 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
LiOH lithium hydroxide rOH 0.969   0.971 0.002 1 3
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.532 0.002 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.509 0.002 1 2
CH3OCHO methyl formate rCH 1.101   1.104 0.003 3 8
CH2CHCl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.435 0.003 4 6
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
AlO Aluminum monoxide rAlO 1.618   1.621 0.003 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.354 0.004 3 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.517 0.004 1 8
CH2O2 Dioxirane rCH 1.090 ±0.002 1.094 0.004 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.099 0.004 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
CH2NN diazomethane rHC 1.075   1.079 0.004 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
C3H4N2 1H-Imidazole rCH 1.079   1.083 0.005 7 8
C2H Ethynyl radical rC#C 1.217   1.221 0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.089 0.005 3 9
CH3OCHO methyl formate rCH 1.086   1.091 0.005 1 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.171 0.005 2 3
C5H8 Cyclopentene rCC 1.518   1.523 0.005 2 4
SH+ sulfur monohydride cation rHS 1.374   1.380 0.005 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.094 0.006 2 5
B2H6 Diborane rBH 1.320   1.326 0.006 1 3
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.006 4 5
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.086 0.006 1 9
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.352 0.007 1 2
C6H5OH phenol rCH 1.076   1.083 0.007 3 10
CH3COCH2CH3 2-Butanone rCC 1.531   1.539 0.008 3 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.532 0.008 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.090 0.008 2 8
SiF silicon monofluoride rSiF 1.604   1.612 0.008 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.088 0.009 3 9
C3H8O2 1,3-Propanediol rOH 0.980   0.989 0.009 6 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.545 0.009 1 2
C3H7N Cyclopropylamine rCH 1.080   1.089 0.009 1 2
C4H6 Cyclobutene rCC 1.517   1.526 0.009 1 3
C4H10O Methyl propyl ether rCH 1.086   1.095 0.009 1 4
OCSe Carbonyl selenide rC=O 1.159   1.168 0.009 1 2
CH3ONO Methyl nitrite rCO 1.437   1.446 0.009 1 2
CH3ONO Methyl nitrite rNO 1.398   1.408 0.010 2 6
O2 Oxygen diatomic rO=O 1.208   1.217 0.010 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.515 0.010 1 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.561 0.010 3 6
C4H10O Methyl propyl ether rCC 1.530   1.540 0.010 5 13
C3O2 Carbon suboxide rC=C 1.251   1.261 0.010 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.485 0.010 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.101 0.011 1 4
MgOH magnesium hydroxide rMgO 1.767   1.778 0.011 1 2
CH3CH2OH Ethanol rCH 1.086   1.097 0.011 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.543 0.012 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.362 0.012 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.541 0.013 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.201 0.014 1 3
C3H4N2 1H-Imidazole rCN 1.377   1.391 0.014 3 9
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
PO Phosphorus monoxide rP=O 1.476   1.490 0.014 1 2
C5H9N Pentanenitrile rCC 1.478   1.492 0.014 4 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.486 0.015 1 2
HO2 Hydroperoxy radical rOO 1.331   1.345 0.015 1 2
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.033 0.015 2 6
CH3CH2CHO Propanal rCC 1.523   1.538 0.015 1 2
C10H8 naphthalene rC:C 1.410   1.425 0.015 2 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.524 0.016 2 6
C5H8 Spiropentane rCC 1.470   1.486 0.016 1 2
C2H2O2 Ethanedial rCC 1.526   1.542 0.016 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.545 0.016 7 10
C6H6 Fulvene rCC 1.476 ±0.008 1.492 0.016 5 6
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.841 0.016 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.145 0.017 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.474 0.017 2 5
C3H6O Propylene oxide rCC 1.513   1.530 0.017 2 6
C5H12O Butane, 1-methoxy- rCO 1.415   1.433 0.018 3 4
CCl2O Phosgene rC=O 1.177   1.195 0.018 1 2
HNO3 Nitric acid rNO 1.406   1.424 0.018 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.243 0.018 1 2
C4H4N2 Pyridazine rCH 1.064   1.083 0.019 1 5
C3H3NO Oxazole rCO 1.357   1.376 0.019 1 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.464 0.019 7 8
HF+ hydrogen fluoride cation rHF 1.014   1.034 0.019 1 2
HNCO Isocyanic acid rC=O 1.164   1.183 0.019 3 4
C4H10O Methyl propyl ether rCO 1.413   1.432 0.019 1 9
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.533 0.019 1 4
C3H4N2 1H-Imidazole rCN 1.364   1.384 0.020 8 9
NS+ nitrogen sulfide cation rNS 1.440   1.460 0.020 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.442 0.020 5 14
NO- nitric oxide anion rN=O 1.258 ±0.010 1.278 0.020 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.326 0.021 2 4
C2H Ethynyl radical rCH 1.047   1.067 0.021 1 3
CH2CO Ketene rC=O 1.162   1.183 0.021 2 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.447 0.021 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.437 0.021 1 5
C4H6O Cyclobutanone rCC 1.527   1.549 0.022 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.214 0.022 2 4
HBr+ hydrogen bromide cation rHBr 1.448   1.470 0.022 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.434 0.023 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.813 0.023 1 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.489 0.023 2 3
Li2 Lithium diatomic rLiLi 2.673   2.697 0.024 1 2
C4H10O Ethoxy ethane rCO 1.411   1.435 0.024 1 2
C4H10O Ethoxy ethane rCC 1.517   1.542 0.025 2 4
NF nitrogen fluoride rNF 1.317   1.342 0.025 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.495 0.025 1 3
HClO4 perchloric acid rHO 0.980   1.005 0.025 3 6
C4H4N2 Succinonitrile rCC 1.465   1.490 0.025 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.354 0.026 2 6
C4H5N (E)-2-Butenenitrile rCC 1.432   1.459 0.027 8 10
C5H10 2-Pentene, (Z)- rCH 1.058   1.085 0.027 12 13
CuH Copper monohydride rHCu 1.463   1.490 0.027 1 2
C4H10O Methyl propyl ether rCO 1.408   1.436 0.028 9 10
C3H4N2 1H-Imidazole rCN 1.382   1.411 0.029 1 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.675 0.029 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.499 0.029 1 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.546 0.030 10 13
SiF4 Silicon tetrafluoride rSiF 1.554   1.584 0.030 1 2
C4H10O Methyl propyl ether rCC 1.516   1.546 0.030 10 13
NH2CONH2 Urea rNH 0.998   1.028 0.030 4 8
CH3COCl Acetyl Chloride rCC 1.506   1.537 0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.521 0.031 8 14
C6H5OH phenol rCO 1.364   1.395 0.031 1 7
H2O Water rOH 0.958 ±0.000 0.989 0.031 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.524 0.031 2 3
CH3NO3 Methyl nitrate rNO 1.402   1.434 0.032 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.187 0.033 1 2
CH3CH2CHO Propanal rCC 1.509   1.542 0.033 2 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.163 0.033 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.831 0.033 1 4
C3O2 Carbon suboxide rC=O 1.146   1.180 0.034 2 4
SF Monosulfur monofluoride rSF 1.599   1.633 0.034 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.351 0.035 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.424 0.036 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.533 0.036 1 2
N2 Nitrogen diatomic rN#N 1.098   1.134 0.036 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.549 0.037 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.814 0.037 1 4
HOBr Hypobromous acid rOH 0.961   0.998 0.037 1 2
PO- phosphorus monoxide anion rOP 1.540   1.578 0.038 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.088 0.038 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.955 0.038 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.955 0.039 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.313 0.039 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.313 0.039 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.510 0.040 1 2
HO2 Hydroperoxy radical rOH 0.971   1.011 0.040 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.547 0.042 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.120 0.042 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.225 0.043 6 7
C5H10 2-Pentene, (E)- rCC 1.484   1.527 0.043 4 11
OH Hydroxyl radical rOH 0.970   1.014 0.044 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.975 0.045 2 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.263 0.046 2 5
PF+ phosphorus monofluoride cation rFP 1.500   1.546 0.046 1 2
NH Imidogen rNH 1.036   1.082 0.046 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.079 0.046 1 4
PF5 Phosphorus pentafluoride rFP 1.577   1.623 0.046 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.592 0.046 1 2
HOCl hypochlorous acid rClO 1.691   1.737 0.047 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.431 0.049 1 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.678 0.050 1 2
CH2NN diazomethane rN=N 1.139   1.190 0.051 2 3
SO Sulfur monoxide rS=O 1.481   1.533 0.052 1 2
O2+ diatomic oxygen cation rOO 1.116   1.170 0.053 1 2
N3 azide radical rNN 1.181   1.234 0.053 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.073 0.053 1 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.402 0.054 1 2
CH3OCHO methyl formate rCO 1.334   1.388 0.054 2 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.775 0.055 2 5
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.348 0.056 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.768 0.056 2 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.410 0.057 5 10
PCl5 Phosphorus pentachloride rPCl 2.124   2.183 0.059 1 5
MgOH magnesium hydroxide rOH 0.940   0.999 0.059 1 3
SSO Disulfur monoxide rS=S 1.884   1.944 0.060 2 3
CaH Calcium monohydride rHCa 2.003 ±0.000 2.063 0.060 1 2
CN Cyano radical rC#N 1.172   1.235 0.063 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.825 0.063 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.827 0.064 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.267 0.065 2 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.650 0.065 1 3
CCl2O Phosgene rCCl 1.737   1.802 0.065 2 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.041 0.065 1 2
NO+ nitric oxide cation rN=O 1.066   1.133 0.067 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.211 0.069 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.140 0.070 1 2
ClCN chlorocyanogen rCCl 1.629   1.704 0.075 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.682 0.075 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.063 0.075 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.612 0.078 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.159 0.078 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.398 0.083 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.683 0.085 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.866 0.090 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.206 0.091 1 2
SCl sulfur monochloride rSCl 1.975   2.067 0.091 1 2
CCl2 dichloromethylene rCCl 1.711   1.803 0.092 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.705 0.093 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.842 0.095 1 3
OH- hydroxide anion rOH 0.964   1.068 0.104 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.127 0.107 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.750 0.109 1 3
SSO Disulfur monoxide rS=O 1.456   1.570 0.114 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.013 0.121 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.566 0.123 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.675 0.130 1 4
BrO Bromine monoxide rOBr 1.718   1.850 0.133 1 2
CCl carbon monochloride rCCl 1.649   1.793 0.143 1 2
CaCl calcium monochloride rClCa 2.437   2.583 0.146 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.774 0.178 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.802 0.191 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.237 0.197 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.659 0.247 1 2
C3H3NO Oxazole rCH 1.075   1.421 0.346 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.433 0.346 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.851 0.420 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.983 0.559 1 2
FO Oxygen monofluoride rFO 1.354   2.030 0.676 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 2.254 0.850 1 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 2.350 0.936 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   2.358 0.958 2 3
449 molecules.