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 B3LYP/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.526 -0.050 11 15
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.198 -0.048 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.515 -0.045 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.434 -0.038 6 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.499 -0.037 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.346 -0.031 5 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.086 -0.026 1 5
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.535 -0.026 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.490 -0.024 3 9
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.492 -0.021 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.484 -0.021 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.576 -0.020 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.494 -0.019 9 10
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.349 -0.019 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.512 -0.019 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.085 -0.019 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.091 -0.018 2 8
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
C4H4N2 1,3-Diazine rC:N 1.350   1.333 -0.017 3 5
C2H Ethynyl radical rC#C 1.217   1.199 -0.017 1 2
F2 Fluorine diatomic rFF 1.412   1.395 -0.017 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.428 -0.017 7 8
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.536 -0.015 9 12
C4H4N2 Succinonitrile rCC 1.561   1.547 -0.014 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.461 -0.014 3 4
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.316 -0.013 1 7
CH3ONO Methyl nitrite rCH 1.102   1.089 -0.013 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.420 -0.012 4 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.302 -0.012 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.506 -0.012 3 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.518 -0.012 1 3
C5H5N Pyridine rC:C 1.400   1.388 -0.012 2 5
BeO beryllium oxide rBe=O 1.331   1.320 -0.011 1 2
C3H6O Propylene oxide rCC 1.513   1.502 -0.011 2 6
MgO magnesium oxide rMgO 1.749   1.738 -0.011 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
HO2 Hydroperoxy radical rOO 1.331   1.320 -0.010 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.470 -0.010 1 2
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
PN Phosphorus mononitride rP#N 1.491   1.481 -0.010 1 2
C5H8 Cyclopentene rCC 1.518   1.509 -0.009 2 4
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.009 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.091 -0.009 5 11
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
FO Oxygen monofluoride rFO 1.354   1.346 -0.009 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.424 -0.008 8 10
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.079 -0.008 11 12
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.500 -0.008 2 6
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
ClCN chlorocyanogen rC#N 1.161   1.153 -0.008 2 3
CH3COCl Acetyl Chloride rC=O 1.187   1.179 -0.008 1 3
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.504 -0.008 2 5
C4H10O Methyl propyl ether rCH 1.107   1.099 -0.008 10 11
CH3NO3 Methyl nitrate rCH 1.095   1.088 -0.007 5 8
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.375 -0.007 1 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.338 -0.007 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.093 -0.007 3 6
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
F2O Difluorine monoxide rFO 1.405   1.398 -0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.091 -0.006 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.409 -0.006 3 4
BF Boron monofluoride rBF 1.267 ±0.000 1.260 -0.006 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
C2H2 Acetylene rC#C 1.203   1.196 -0.006 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.081 -0.006 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
C6H12 Cyclohexane rCH 1.101   1.096 -0.006 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.091 -0.006 5 6
P2 Phosphorus diatomic rP#P 1.893   1.888 -0.005 1 2
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.078 -0.005 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.083 -0.005 2 3
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
CH3ONO Methyl nitrite rCH 1.090   1.085 -0.005 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.177 -0.005 6 7
C4H10O Methyl propyl ether rCO 1.413   1.408 -0.005 1 9
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.519 -0.005 1 3
H2CS Thioformaldehyde rC=S 1.611   1.606 -0.005 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.590 -0.004 1 2
CH2CO Ketene rCH 1.083   1.078 -0.004 1 4
NaH sodium hydride rNaH 1.887 ±0.000 1.882 -0.004 1 2
O2 Oxygen diatomic rO=O 1.208   1.203 -0.004 1 2
CH3CH2SH ethanethiol rCH 1.095   1.091 -0.004 1 4
BO boron monoxide rB=O 1.205   1.200 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
CH3OCHO methyl formate rCH 1.101   1.097 -0.004 3 8
CO Carbon monoxide rC#O 1.128 ±0.000 1.124 -0.004 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.462 -0.004 2 3
C4H10O Methyl propyl ether rCH 1.093   1.089 -0.004 5 6
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.004 3 4
C3H4O Cyclopropanone rCC 1.575   1.572 -0.003 3 4
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
CCl2O Phosgene rC=O 1.177   1.173 -0.003 1 2
CH2CO Ketene rC=O 1.162   1.159 -0.003 2 3
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
CS carbon monosulfide rC#S 1.535   1.532 -0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
C4H8 cyclobutane rCH 1.093   1.091 -0.003 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
BeS beryllium sulfide rBe=S 1.742   1.739 -0.003 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.526 -0.003 7 10
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
BH Boron monohydride rBH 1.232   1.230 -0.002 1 2
C4H6 Cyclobutene rCH 1.094   1.092 -0.002 3 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.098 -0.002 1 11
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
CH3ONO Methyl nitrite rNO 1.398   1.396 -0.002 2 6
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
C4H10O Methyl propyl ether rCC 1.530   1.528 -0.002 5 13
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.090 -0.002 1 3
C4H10O Ethoxy ethane rCC 1.517   1.515 -0.002 2 4
C4H10O Methyl propyl ether rCH 1.099   1.097 -0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.097 -0.002 2 6
CH3CH2SH ethanethiol rCH 1.092   1.090 -0.002 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.086 -0.002 5 6
C3H4N2 1H-Imidazole rCN 1.364   1.363 -0.001 8 9
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
C3H4N2 1H-Imidazole rCH 1.079   1.077 -0.001 7 8
CH3CH2SH ethanethiol rCH 1.090   1.089 -0.001 2 7
C3H4N2 1H-Imidazole rCN 1.377   1.376 -0.001 3 9
NF nitrogen fluoride rNF 1.317   1.316 -0.001 1 2
C4H6 Cyclobutene rCC 1.517   1.516 -0.001 1 3
C4H10O Ethoxy ethane rCH 1.092   1.091 -0.001 4 10
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
C4H10O Methyl propyl ether rCH 1.094   1.093 -0.001 13 14
C6H12 Cyclohexane rCH 1.093   1.092 -0.001 1 13
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
C3H4N2 1H-Imidazole rCH 1.078   1.077 -0.001 5 6
C6H5OH phenol rCH 1.082   1.081 -0.001 4 11
SiHCl3 Trichlorosilane rSiH 1.464   1.463 -0.001 1 2
C4H10O Ethoxy ethane rCH 1.100   1.099 -0.001 2 6
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
HNCO Isocyanic acid rC=O 1.164   1.163 -0.001 3 4
C2H5N Aziridine rCH 1.084   1.083 -0.001 3 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.564 -0.001 3 4
BCl boron monochloride rBCl 1.719 ±0.000 1.719 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.326 -0.001 1 2
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.091 -0.001 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.090 -0.000 9 11
P2H4 H2PPH2 rPH 1.417   1.417 -0.000 1 3
C4H10O Propane, 2-methoxy- rCH 1.095   1.095 -0.000 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.092 -0.000 1 2
BeH beryllium monohydride rBeH 1.343   1.342 -0.000 1 2
C4H10O Methyl propyl ether rCH 1.091   1.091 -0.000 5 8
C4H10O Ethoxy ethane rCH 1.090   1.090 -0.000 4 12
SiH3F monofluorosilane rSiH 1.476   1.476 -0.000 1 3
CH3ONO Methyl nitrite rCO 1.437   1.437 0.000 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.337 0.000 3 5
C6H5OH phenol rCH 1.084   1.084 0.000 2 9
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
SiH3Cl chlorosilane rSiH 1.475   1.475 0.000 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.480 0.000 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.087 0.000 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.090 0.001 9 10
C3H7SH 1-Propanethiol rCH 1.092   1.093 0.001 5 7
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.464 0.001 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.515 0.001 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.001 1 2
BS boron sulfide rBS 1.609   1.610 0.001 1 2
C5H5N Pyridine rC:C 1.390   1.391 0.001 3 5
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
LiOH lithium hydroxide rLiO 1.582   1.583 0.002 1 2
ClCN chlorocyanogen rCCl 1.629   1.631 0.002 1 2
PS phosphorus sulfide rP=S 1.900   1.902 0.002 1 2
C10H8 naphthalene rC:C 1.410   1.412 0.002 2 3
LiO lithium oxide rLiO 1.688   1.690 0.002 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.082 0.002 2 6
C4H4N2 1,3-Diazine rCH 1.082   1.084 0.002 2 8
P2H4 H2PPH2 rPH 1.414   1.416 0.002 1 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.093 0.002 1 3
C4H6O Cyclobutanone rCC 1.556   1.558 0.002 3 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.512 0.002 1 2
C6H5OH phenol rCO 1.364   1.366 0.002 1 7
CH3OCHO methyl formate rCO 1.437   1.439 0.002 1 2
CH3OCHO methyl formate rCO 1.334   1.336 0.002 2 3
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
HO2 Hydroperoxy radical rOH 0.971   0.973 0.003 1 3
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
BeF Beryllium monofluoride rBeF 1.361   1.364 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.419 0.003 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.531 0.003 1 3
C4H10O Methyl propyl ether rCC 1.516   1.520 0.004 10 13
CH3NHCH3 Dimethylamine rCH 1.098   1.102 0.004 3 5
CHONH2 formamide rNH 1.001   1.005 0.004 3 6
C4H4N2 1,3-Diazine rC:N 1.328   1.332 0.004 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.091 0.004 1 2
NH Imidogen rNH 1.036   1.040 0.004 1 2
SSO Disulfur monoxide rS=O 1.456   1.460 0.004 1 2
HNO3 Nitric acid rNO 1.406   1.410 0.004 1 2
C4H10O Ethoxy ethane rCO 1.411   1.415 0.004 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.716 0.004 2 6
OH Hydroxyl radical rOH 0.970   0.974 0.004 1 2
C2 Carbon diatomic rC=C 1.243   1.247 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.005 1 2
CCl carbon monochloride rCCl 1.649   1.654 0.005 1 2
BeCl beryllium chloride rBeCl 1.797   1.802 0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.312 0.005 1 2
SH Mercapto radical rSH 1.341   1.346 0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.280 0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.280 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.085 0.006 3 9
CH3NHCH3 Dimethylamine rCH 1.084   1.090 0.006 3 9
C4H6 Methylenecyclopropane rCC 1.457   1.463 0.006 2 5
C6H5OH phenol rCH 1.076   1.082 0.006 3 10
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
MgS magnesium sulfide rMgS 2.143   2.149 0.007 1 2
C4H6O Cyclobutanone rCC 1.527   1.534 0.007 2 3
MgOH magnesium hydroxide rMgO 1.767   1.774 0.007 1 2
SO Sulfur monoxide rS=O 1.481   1.488 0.007 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.504 0.007 1 2
C4H10O Methyl propyl ether rCO 1.408   1.416 0.008 9 10
NaF sodium fluoride rNaF 1.926 ±0.000 1.934 0.008 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.572 0.008 1 2
SiH Silylidyne rSiH 1.520   1.528 0.008 1 2
C3H7N Cyclopropylamine rCH 1.080   1.088 0.008 1 2
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
C5H8 Spiropentane rCC 1.470   1.479 0.009 1 2
HOCl hypochlorous acid rClO 1.691   1.700 0.009 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.938 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.813 0.009 8 9
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
C5H10 2-Pentene, (Z)- rCC 1.490   1.499 0.009 8 14
ClFO3 Perchloryl fluoride rCl=O 1.400   1.409 0.009 2 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.431 0.009 5 14
AlO Aluminum monoxide rAlO 1.618   1.628 0.010 1 2
SSO Disulfur monoxide rS=S 1.884   1.894 0.010 2 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.730 0.010 2 5
PF5 Phosphorus pentafluoride rFP 1.577   1.587 0.010 1 5
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
CCl2 dichloromethylene rCCl 1.711   1.722 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.372 0.011 1 2
C4H10O Methyl propyl ether rCH 1.086   1.097 0.011 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.443 0.012 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.414 0.012 1 4
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.776 0.012 1 3
C3O2 Carbon suboxide rC=O 1.146   1.158 0.012 2 4
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.361 0.013 1 2
S2 Sulfur diatomic rS=S 1.889   1.903 0.013 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.319 0.014 2 4
AlH aluminum monohydride rAlH 1.648   1.662 0.014 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.642 0.014 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.549 0.015 1 2
SF Monosulfur monofluoride rSF 1.599   1.615 0.015 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.569 0.015 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.806 0.016 1 3
CCl2O Phosgene rCCl 1.737   1.752 0.016 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
AlS Aluminum sulfide rAlS 2.029   2.045 0.016 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.104 0.016 2 5
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
SiH3F monofluorosilane rSiF 1.595   1.612 0.017 1 2
C4H4N2 Pyridazine rCH 1.064   1.081 0.017 1 5
SCl sulfur monochloride rSCl 1.975   1.994 0.019 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.401 0.019 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.052 0.019 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.372 0.019 5 10
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.824 0.020 5 8
C5H10 2-Pentene, (E)- rCC 1.484   1.504 0.020 4 11
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
SiF silicon monofluoride rSiF 1.604   1.626 0.021 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.042 0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.529 0.022 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.042 0.022 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.011 0.023 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.821 0.023 1 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.635 0.024 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.680 0.025 1 2
Li2 Lithium diatomic rLiLi 2.673   2.701 0.028 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.087 0.029 12 13
PCl5 Phosphorus pentachloride rPCl 2.124   2.157 0.033 1 5
ClFO3 Perchloryl fluoride rFCl 1.598   1.647 0.049 1 2
311 molecules.