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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 MP2/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.430 -0.100 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.734 -0.041 1 2
LiO lithium oxide rLiO 1.688   1.647 -0.041 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.134 -0.020 1 2
MgO magnesium oxide rMgO 1.749   1.730 -0.019 1 2
CN Cyano radical rC#N 1.172   1.154 -0.018 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.561 -0.015 11 15
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.097 -0.015 1 5
C2H Ethynyl radical rC#C 1.217   1.205 -0.011 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.100 -0.011 3 4
C7H16 heptane rCH 1.121 ±0.007 1.111 -0.010 1 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.236 -0.010 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.107 -0.008 2 6
N(CH3)3 Trimethylamine rCH 1.109   1.103 -0.006 2 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.099 -0.005 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.467 -0.005 6 8
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3COCl Acetyl Chloride rCH 1.105   1.100 -0.005 2 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.087 -0.003 1 3
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
BH+ boron monohydride cation rHB 1.215   1.212 -0.003 1 2
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
CH3CH2CHO Propanal rCH 1.115   1.113 -0.002 3 10
CH3ONO Methyl nitrite rCH 1.102   1.102 -0.000 1 4
CH2NH Methanimine rCH 1.103   1.103 0.000 1 3
FO Oxygen monofluoride rFO 1.354   1.354 0.000 1 2
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
CH2CHCl Ethene, chloro- rCH 1.090   1.090 0.000 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.000 1 2
LiOH lithium hydroxide rOH 0.969   0.970 0.001 1 3
C8H8 cubane rCH 1.097   1.099 0.002 1 9
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
C3H8O2 1,3-Propanediol rOH 0.980   0.983 0.003 6 8
C3H4N2 1H-Pyrazole rCH 1.082   1.085 0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.094 0.003 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.093 0.003 1 4
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
SiH3F monofluorosilane rSiH 1.476   1.480 0.004 1 3
CH3NO3 Methyl nitrate rCH 1.095   1.099 0.004 5 8
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
CH2 Methylene rCH 1.085   1.089 0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.092 0.005 11 12
C3H4N2 1H-Imidazole rCH 1.079   1.084 0.005 7 8
C4H4N2 1,3-Diazine rCH 1.087   1.092 0.005 1 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.100 0.005 1 4
C3H4N2 1H-Imidazole rCH 1.079   1.084 0.005 3 4
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 7
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.106 0.006 5 11
CH3NC methyl isocyanide rCH 1.094   1.100 0.006 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.086 0.006 3 4
MgOH magnesium hydroxide rMgO 1.767   1.773 0.006 1 2
CH3ONO Methyl nitrite rCH 1.090   1.096 0.006 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.096 0.006 1 7
C4H5NO 3-Methylisoxazole rCC 1.514   1.520 0.006 1 8
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 7
SiH4 Silane rSiH 1.480 ±0.000 1.486 0.007 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.538 0.007 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.512 0.007 1 5
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
C3H4N2 1H-Imidazole rCH 1.078   1.085 0.007 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
CH2CO Ketene rCH 1.083   1.090 0.007 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.107 0.007 3 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.568 0.008 3 5
C4H4N2 1,3-Diazine rCH 1.082   1.090 0.008 2 8
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
C2H2O2 Ethanedial rCC 1.526   1.534 0.008 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.108 0.008 1 11
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.569 0.008 1 5
C4H10O Methyl propyl ether rCH 1.099   1.107 0.008 1 2
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
NH+ imidogen cation rHN 1.070 ±0.001 1.079 0.009 1 2
C2H2 Acetylene rCH 1.063   1.072 0.009 1 3
C6H12 Cyclohexane rCH 1.101   1.110 0.009 1 7
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
C4H10O Methyl propyl ether rCH 1.093   1.102 0.009 5 6
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
C4H6 Cyclobutene rCH 1.083   1.093 0.010 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.072 0.010 4 5
C4H10O Ethoxy ethane rCH 1.100   1.110 0.010 2 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.105 0.010 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
CH2NN diazomethane rHC 1.075   1.085 0.010 1 4
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
CH3CCH propyne rCH 1.060   1.071 0.011 3 4
C2H5N Aziridine rCH 1.084   1.095 0.011 3 6
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.101 0.011 9 11
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
C4H8 cyclobutane rCH 1.093   1.105 0.011 1 5
C3H8 Propane rCH 1.096   1.107 0.011 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.092 0.012 5 11
C4H10O Methyl propyl ether rCH 1.094   1.106 0.012 13 14
C6H5OH phenol rCH 1.082   1.094 0.012 4 11
CH3CHS Thioacetaldehyde rCH 1.090   1.102 0.012 2 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.104 0.012 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.101 0.012 9 10
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.787 0.012 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.012 2 7
BH3 boron trihydride rBH 1.190   1.203 0.012 1 2
C6H5OH phenol rCH 1.084   1.097 0.013 2 9
CH2CHCl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
C4H8 cyclobutane rCH 1.091   1.104 0.013 1 6
C4H4N2 1,3-Diazine rCH 1.079   1.092 0.013 3 9
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.559 0.013 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.103 0.013 8 10
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.098 0.013 2 4
CH3I methyl iodide rCH 1.084 ±0.003 1.097 0.013 1 3
C2H3 vinyl rCH 1.085   1.098 0.013 2 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.382 0.014 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.391 0.014 5 7
C5H10 2-Pentene, (Z)- rCH 1.092   1.106 0.014 1 2
C4H10O Ethoxy ethane rCH 1.092   1.106 0.014 4 10
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.550 0.014 1 5
C4H10O Methyl propyl ether rCH 1.091   1.105 0.014 5 8
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.014 1 3
C4H4N2 Succinonitrile rCC 1.561   1.575 0.014 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.105 0.014 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.106 0.014 3 9
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.107 0.015 5 7
C6H12 Cyclohexane rCH 1.093   1.108 0.015 1 13
C9H8 Indene rCC 1.415 ±0.170 1.430 0.015 1 2
C3H6O Propylene oxide rCC 1.513   1.528 0.015 2 6
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
NH2CONH2 Urea rNH 0.998   1.013 0.015 4 8
CH3CH2Cl Ethyl chloride rCH 1.090   1.106 0.016 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.102 0.016 3 5
SH+ sulfur monohydride cation rHS 1.374   1.390 0.016 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.114 0.016 3 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.343 0.016 1 2
C5H9N Pentanenitrile rCC 1.478   1.495 0.017 4 6
CH3CH2OH Ethanol rCH 1.088   1.105 0.017 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.568 0.017 9 12
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.463 0.018 7 8
CH3COCl Acetyl Chloride rCC 1.506   1.524 0.018 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.522 0.018 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.670 0.018 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.105 0.018 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
BN boron nitride rB=N 1.325   1.343 0.018 1 2
C6H5OH phenol rCH 1.076   1.094 0.018 3 10
CH3NHCH3 Dimethylamine rCH 1.084   1.103 0.019 3 9
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.492 0.019 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.099 0.020 1 9
HF+ hydrogen fluoride cation rHF 1.014   1.035 0.020 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.565 0.021 3 4
C3H7N Cyclopropylamine rCH 1.080   1.101 0.021 1 2
H2O Water rOH 0.958 ±0.000 0.979 0.021 1 2
CH3CH2OH Ethanol rCH 1.086   1.107 0.021 2 8
C4H10O Methyl propyl ether rCH 1.086   1.107 0.021 1 4
C2H Ethynyl radical rCH 1.047   1.068 0.022 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.532 0.022 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.457 0.022 1 2
NH Imidogen rNH 1.036   1.059 0.022 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.535 0.023 2 5
SiH Silylidyne rSiH 1.520   1.543 0.023 1 2
MgH magnesium monohydride rMgH 1.730   1.753 0.023 1 2
CH Methylidyne rCH 1.120   1.143 0.023 1 2
HClO4 perchloric acid rHO 0.980   1.003 0.023 3 6
HO2 Hydroperoxy radical rOH 0.971   0.994 0.024 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.532 0.024 2 6
LiCl- lithium chloride anion rLiCl 2.180   2.204 0.024 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.495 0.024 1 2
P2H4 H2PPH2 rPH 1.417   1.441 0.024 1 3
C5H8 Cyclopentene rCC 1.518   1.542 0.024 2 4
HI Hydrogen iodide rHI 1.609 ±0.000 1.633 0.024 1 2
MgOH magnesium hydroxide rOH 0.940   0.965 0.025 1 3
C6H5OCH3 Anisole rCO 1.399   1.424 0.025 1 7
P2H4 H2PPH2 rPH 1.414   1.439 0.025 1 4
C6H5OH phenol rC:C 1.398   1.423 0.025 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.554 0.025 7 10
C5H5N Pyridine rC:C 1.400   1.425 0.025 2 5
C4H10O Ethoxy ethane rCC 1.517   1.543 0.026 2 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.561 0.026 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.375 0.026 1 2
C7H16 heptane rCC 1.534   1.561 0.027 1 2
CH3CH2CHO Propanal rCC 1.509   1.536 0.027 2 3
B2H6 Diborane rBH 1.320   1.347 0.027 1 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.372 0.027 2 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.502 0.027 3 4
LiOH lithium hydroxide rLiO 1.582   1.608 0.027 1 2
BeH beryllium monohydride rBeH 1.343   1.370 0.027 1 2
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.557 0.027 1 3
DO Hydroxyl-d rDO 0.970   0.997 0.028 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.542 0.028 1 4
OH Hydroxyl radical rOH 0.970   0.997 0.028 1 2
C4H4N2 Succinonitrile rCC 1.465   1.493 0.028 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.460 0.028 8 10
HCl+ hydrogen chloride cation rHCl 1.315   1.343 0.028 1 2
C4H4N2 Pyridazine rCH 1.064   1.092 0.028 1 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.498 0.028 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.343 0.029 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.117 0.029 2 5
C4H10O Methyl propyl ether rCC 1.516   1.546 0.030 10 13
CH3CH2CH2CH3 Butane rCC 1.531   1.561 0.030 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.496 0.030 2 3
C4H10O Methyl propyl ether rCC 1.530   1.560 0.030 5 13
HSe Selenium monohydride rHSe 1.475 ±0.010 1.505 0.030 1 2
H2Se Hydrogen selenide rHSe 1.460   1.491 0.031 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.507 0.031 5 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.549 0.031 3 7
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.501 0.031 1 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
BH Boron monohydride rBH 1.232   1.264 0.031 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.567 0.031 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.556 0.032 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.949 0.032 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.307 0.032 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.307 0.032 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.546 0.032 3 9
AlH+ aluminum monohydride cation rHAl 1.602   1.634 0.032 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.545 0.032 9 10
HNCNH diiminomethane rC=N 1.224 ±0.001 1.257 0.033 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.950 0.033 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.383 0.033 3 5
HBr+ hydrogen bromide cation rHBr 1.448   1.481 0.033 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.503 0.033 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.388 0.033 3 5
CH3CH2CHO Propanal rCC 1.523   1.557 0.034 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.539 0.034 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.960 0.034 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.498 0.035 2 3
C5H5N Pyridine rC:C 1.390   1.425 0.035 3 5
HOBr Hypobromous acid rOH 0.961   0.996 0.035 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.412 0.035 3 9
CH2NN diazomethane rN=N 1.139   1.174 0.035 2 3
C10H8 naphthalene rC:C 1.410   1.446 0.036 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.746 0.037 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.374 0.037 3 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.367 0.038 1 7
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.330 0.038 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.402 0.038 8 9
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.968 0.038 2 3
C4H6O Cyclobutanone rCC 1.556   1.594 0.038 3 5
MgF Magnesium monofluoride rMgF 1.750   1.788 0.038 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.554 0.038 10 13
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.376 0.038 1 2
N3 azide radical rNN 1.181   1.220 0.039 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.532 0.039 2 3
PH phosphorus monohydride rPH 1.422   1.461 0.039 1 2
C4H6O Cyclobutanone rCC 1.527   1.567 0.040 2 3
SH Mercapto radical rSH 1.341   1.381 0.040 1 2
OH- hydroxide anion rOH 0.964   1.004 0.040 1 2
DS Mercapto-d rSD 1.341   1.381 0.040 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.423 0.041 1 5
GeH germylidene rHGe 1.588   1.629 0.041 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.916 0.041 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.570 0.042 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.607 0.042 3 4
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.594 0.043 3 6
C4H6 Cyclobutene rCC 1.517   1.560 0.043 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.533 0.043 8 14
C2H2 Acetylene rC#C 1.203   1.246 0.043 1 2
BO boron monoxide rB=O 1.205   1.248 0.044 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.231 0.044 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.461 0.046 1 2
C3O2 Carbon suboxide rC=C 1.251   1.297 0.046 1 2
C5H8 Spiropentane rCC 1.470   1.517 0.047 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.740 0.048 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.214 0.048 2 3
CCl2O Phosgene rC=O 1.177   1.225 0.049 1 2
C6H5OCH3 Anisole rCO 1.433   1.483 0.050 7 8
C4H6 Methylenecyclopropane rCC 1.457   1.507 0.050 2 5
C3H6 Cyclopropane rCC 1.501   1.552 0.051 1 2
AlH aluminum monohydride rAlH 1.648   1.699 0.051 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.379 0.051 2 6
CH3CH(NH2)COOH Alanine rCC 1.509   1.560 0.051 2 3
C2 Carbon diatomic rC=C 1.243   1.295 0.053 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.537 0.053 4 11
CH2CO Ketene rC=O 1.162   1.215 0.053 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.273 0.054 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.487 0.055 4 6
B2 Boron diatomic rBB 1.590   1.645 0.055 1 2
HO2 Hydroperoxy radical rOO 1.331   1.386 0.055 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.248 0.056 2 4
CH2NN diazomethane rC=N 1.300   1.356 0.056 1 2
OCSe Carbonyl selenide rC=O 1.159   1.215 0.056 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.325 0.057 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.405 0.057 1 2
BS boron sulfide rBS 1.609   1.666 0.057 1 2
ClCN chlorocyanogen rC#N 1.161   1.218 0.058 2 3
CH3I methyl iodide rCI 2.136 ±0.002 2.194 0.058 1 2
HNCO Isocyanic acid rC=O 1.164   1.222 0.059 3 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.189 0.061 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.625 0.061 1 2
CH3OCHO methyl formate rCO 1.334   1.395 0.061 2 3
BF3 Borane, trifluoro- rBF 1.307   1.369 0.062 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.279 0.062 2 5
C3H3NO Oxazole rCO 1.357   1.420 0.062 1 5
BeS beryllium sulfide rBe=S 1.742   1.805 0.064 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.479 0.064 3 4
C6H5OH phenol rCO 1.364   1.428 0.064 1 7
C4H10O Methyl propyl ether rCO 1.413   1.478 0.065 1 9
CH3OCHO methyl formate rCO 1.437   1.502 0.065 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.477 0.066 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.243 0.066 1 2
AlS Aluminum sulfide rAlS 2.029   2.096 0.067 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.332 0.068 1 2
CH3ONO Methyl nitrite rCO 1.437   1.505 0.068 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.815 0.070 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.386 0.070 1 3
MgS magnesium sulfide rMgS 2.143   2.213 0.070 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.487 0.071 1 5
C3O2 Carbon suboxide rC=O 1.146   1.218 0.072 2 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.422 0.072 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.570 0.073 1 2
H2CS Thioformaldehyde rC=S 1.611   1.684 0.073 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.434 0.073 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.819 0.074 1 2
C4H10O Ethoxy ethane rCO 1.411   1.485 0.074 1 2
MgCl magnesium monochloride rMgCl 2.199   2.274 0.075 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.582 0.075 1 2
CuH Copper monohydride rHCu 1.463   1.539 0.076 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.498 0.076 5 14
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.382 0.077 2 4
C4H10O Methyl propyl ether rCO 1.408   1.486 0.078 9 10
N2 Nitrogen diatomic rN#N 1.098   1.176 0.078 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.754 0.078 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.449 0.079 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.462 0.080 1 4
BeCl beryllium chloride rBeCl 1.797   1.878 0.081 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.721 0.082 1 2
CH3ONO Methyl nitrite rNO 1.398   1.480 0.082 2 6
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.846 0.082 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.285 0.083 2 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.106 0.085 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.440 0.087 5 10
NO- nitric oxide anion rN=O 1.258 ±0.010 1.345 0.087 1 2
NF nitrogen fluoride rNF 1.317   1.405 0.088 1 2
BeO beryllium oxide rBe=O 1.331   1.419 0.088 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.433 0.088 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.271 0.089 6 7
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.836 0.089 1 3
BrO Bromine monoxide rOBr 1.718   1.807 0.089 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.488 0.090 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.600 0.091 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.803 0.091 2 6
ClCN chlorocyanogen rCCl 1.629   1.720 0.091 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.897 0.093 8 9
CH3NO3 Methyl nitrate rNO 1.402   1.496 0.094 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.019 0.094 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 2.028 0.094 1 2
BeF Beryllium monofluoride rBeF 1.361   1.456 0.095 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.857 0.095 1 3
F2 Fluorine diatomic rFF 1.412   1.507 0.095 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.751 0.096 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.485 0.097 1 4
NO+ nitric oxide cation rN=O 1.066   1.163 0.097 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.651 0.097 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.040 0.098 1 2
HNO3 Nitric acid rNO 1.406   1.504 0.098 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.819 0.099 2 5
CHBr3 bromoform rCBr 1.924 ±0.005 2.023 0.099 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.904 0.100 5 8
BF Boron monofluoride rBF 1.267 ±0.000 1.367 0.101 1 2
AlC Aluminum carbide rC=Al 1.955   2.059 0.104 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.881 0.104 1 4
IF Iodine monofluoride rFI 1.910   2.014 0.105 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.895 0.105 1 3
CF Fluoromethylidyne rCF 1.276   1.381 0.105 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.842 0.106 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.248 0.106 1 3
Cu2 Copper dimer rCuCu 2.220   2.330 0.110 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.701 0.111 1 2
CCl2O Phosgene rCCl 1.737   1.849 0.112 2 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.615 0.113 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.284 0.113 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.726 0.114 1 3
SiF silicon monofluoride rSiF 1.604   1.719 0.114 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.044 0.115 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.558 0.115 1 2
F2O Difluorine monoxide rFO 1.405   1.520 0.115 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.837 0.117 1 2
AlN Aluminum nitride rN#Al 1.786   1.904 0.118 1 2
SiH3F monofluorosilane rSiF 1.595   1.713 0.118 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.172 0.121 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.294 0.123 1 2
Si2 Silicon diatomic rSiSi 2.246   2.369 0.123 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.640 0.124 4 5
AlO Aluminum monoxide rAlO 1.618   1.746 0.128 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.541 0.128 1 2
HOBr Hypobromous acid rBrO 1.834   1.963 0.129 2 3
CuO Copper Monoxide rCuO 1.724 ±0.000 1.854 0.130 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.737 0.130 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.597 0.130 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.373 0.131 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.153 0.133 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.211 0.134 1 2
Li2 Lithium diatomic rLiLi 2.673   2.807 0.134 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.168 0.135 1 4
PF5 Phosphorus pentafluoride rFP 1.577   1.713 0.136 1 5
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.112 0.136 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.935 0.137 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.189 0.138 1 2
SO Sulfur monoxide rS=O 1.481   1.625 0.144 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.905 0.146 1 2
SF Monosulfur monofluoride rSF 1.599   1.746 0.146 1 2
O2 Oxygen diatomic rO=O 1.208   1.356 0.149 1 2
CCl2 dichloromethylene rCCl 1.711   1.862 0.150 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.763 0.152 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.652 0.152 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.283 0.152 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.964 0.154 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.821 0.155 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.691 0.157 1 2
PO Phosphorus monoxide rP=O 1.476   1.633 0.157 1 2
PF phosphorus monofluoride rFP 1.593   1.749 0.157 1 2
HOCl hypochlorous acid rClO 1.691   1.849 0.158 1 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.322 0.158 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.127 0.160 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.225 0.164 1 2
CCl carbon monochloride rCCl 1.649   1.813 0.164 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.939 0.165 1 3
CaH Calcium monohydride rHCa 2.003 ±0.000 2.167 0.165 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.888 0.167 1 2
PO- phosphorus monoxide anion rOP 1.540   1.708 0.168 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.825 0.179 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.624 0.184 1 2
SCl sulfur monochloride rSCl 1.975   2.168 0.193 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.516 0.195 1 2
P2 Phosphorus diatomic rP#P 1.893   2.089 0.196 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.745 0.200 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.631 0.200 1 2
SSO Disulfur monoxide rS=O 1.456   1.656 0.200 1 2
As2 Arsenic diatomic rAs#As 2.103   2.303 0.201 1 2
I2 Iodine diatomic rII 2.665   2.877 0.211 1 2
PS phosphorus sulfide rP=S 1.900   2.112 0.212 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.627 0.213 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.903 0.214 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.686 0.217 1 2
PCl phosphorus chloride rPCl 2.018   2.236 0.218 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.256 0.219 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.387 0.221 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.350 0.226 1 5
PCl5 Phosphorus pentachloride rPCl 2.020   2.247 0.227 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.368 0.232 1 2
CaCl calcium monochloride rClCa 2.437   2.671 0.234 1 2
Br2 Bromine diatomic rBrBr 2.281   2.519 0.238 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.649 0.245 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.234 0.247 1 2
As4 Arsenic tetramer rAsAs 2.435   2.684 0.249 1 2
SSO Disulfur monoxide rS=S 1.884   2.135 0.251 2 3
S2 Sulfur diatomic rS=S 1.889   2.148 0.259 1 2
P2+ phosphorus dimer cation rPP 1.986   2.245 0.259 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.844 0.259 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.720 0.296 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.237 0.346 1 2
C3H3NO Oxazole rCH 1.075   1.437 0.362 3 4
HClO4 perchloric acid rOCl 1.641 ±0.002 2.013 0.372 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.414 0.374 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.478 0.391 1 2
481 molecules.