National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B1B95/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.537 -0.039 11 15
C6H5OCH3 Anisole rCO 1.399   1.368 -0.031 1 7
CH2O2 Dioxirane rOO 1.516 ±0.003 1.485 -0.031 4 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.531 -0.029 3 5
F2 Fluorine diatomic rFF 1.412   1.390 -0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.516 -0.020 1 5
C6H5OCH3 Anisole rCO 1.433   1.415 -0.018 7 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.359 -0.018 5 7
C7H16 heptane rCH 1.121 ±0.007 1.105 -0.016 1 8
C2H2O2 Ethanedial rCH 1.132   1.116 -0.016 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.545 -0.016 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.098 -0.014 1 5
CH3ONO Methyl nitrite rNO 1.398   1.384 -0.014 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.458 -0.014 6 8
CH3CH2CH2CH3 Butane rCH 1.117   1.105 -0.012 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
C3H8O2 1,3-Propanediol rOH 0.980   0.968 -0.012 6 8
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
C4H4N2 Succinonitrile rCC 1.561   1.552 -0.009 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.096 -0.008 1 7
F2O Difluorine monoxide rFO 1.405   1.398 -0.007 1 2
HNO3 Nitric acid rNO 1.406   1.399 -0.007 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.098 -0.007 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.102 -0.007 2 8
FO Oxygen monofluoride rFO 1.354   1.348 -0.006 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.508 -0.006 3 9
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.365 -0.005 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.410 -0.005 3 4
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.546 -0.005 9 12
C4H4N2 1,3-Diazine rC:N 1.350   1.345 -0.005 3 5
C4H10O Methyl propyl ether rCO 1.413   1.409 -0.004 1 9
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.346 -0.004 1 4
C3H4N2 1H-Imidazole rCN 1.382   1.379 -0.003 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.395 -0.003 1 3
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
C4H5NO 3-Methylisoxazole rCC 1.514   1.511 -0.002 1 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.528 -0.002 1 3
HO2 Hydroperoxy radical rOO 1.331   1.328 -0.002 1 2
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
N2O3 Dinitrogen trioxide rN=O 1.217   1.216 -0.001 2 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.517 -0.001 3 7
CH3ONO Methyl nitrite rCO 1.437   1.436 -0.001 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
CH3ONO Methyl nitrite rCH 1.102   1.102 -0.000 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.411 -0.000 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.329 -0.000 1 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.531 -0.000 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.345 -0.000 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.505 0.000 1 5
C8H8 cubane rCH 1.097   1.098 0.001 1 9
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
CH3OCHO methyl formate rCO 1.437   1.438 0.001 1 2
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.247 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.092 0.002 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.418 0.002 1 5
CH3NO3 Methyl nitrate rNO 1.402   1.404 0.002 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.515 0.002 9 10
C6H8 1,3-Cyclohexadiene rCH 1.100   1.103 0.003 5 11
CH2NN diazomethane rC=N 1.300   1.303 0.003 1 2
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
C6H12 Cyclohexane rCH 1.101   1.105 0.004 1 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.104 0.004 3 6
C5H9N Pentanenitrile rCC 1.478   1.482 0.004 4 6
BeO beryllium oxide rBe=O 1.331   1.335 0.004 1 2
C5H8 Cyclopentene rCC 1.518   1.522 0.004 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.569 0.004 3 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.094 0.004 1 7
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.092 0.005 1 7
CH3NO3 Methyl nitrate rCH 1.095   1.100 0.005 5 8
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.431 0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.102 0.005 5 6
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
C7H16 heptane rCC 1.534   1.539 0.005 1 2
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
MgO magnesium oxide rMgO 1.749   1.755 0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.225 0.006 1 4
C4H10O Ethoxy ethane rCO 1.411   1.417 0.006 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.383 0.006 3 9
CH3CH2CHO Propanal rCH 1.115   1.121 0.006 3 10
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.322 0.006 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 4
C3H6O Propylene oxide rCC 1.513   1.519 0.006 2 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.514 0.006 2 6
CH3OCHO methyl formate rCH 1.101   1.107 0.006 3 8
C5H8 Cyclobutane, methylene- rCC 1.524   1.530 0.006 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.089 0.007 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.395 0.007 1 4
BeH beryllium monohydride rBeH 1.343   1.349 0.007 1 2
CH3CHO Acetaldehyde rCH 1.114   1.121 0.007 1 4
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
C6H8 1,4-Cyclohexadiene rCH 1.100   1.107 0.007 1 11
C3H4N2 1H-Pyrazole rCH 1.080   1.087 0.007 3 4
CH3CH2SH ethanethiol rCH 1.095   1.102 0.007 1 4
C3H4N2 1H-Pyrazole rCH 1.083   1.090 0.007 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.095 0.007 2 3
C3H8 Propane rCH 1.096   1.103 0.007 1 4
CH3NC methyl isocyanide rCH 1.094   1.101 0.007 1 4
CH2 Methylene rCH 1.085   1.093 0.008 1 2
C4H10O Methyl propyl ether rCH 1.093   1.101 0.008 5 6
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
C3H4N2 1H-Imidazole rCN 1.364   1.372 0.008 8 9
NO3 Nitrogen trioxide rNO 1.238   1.245 0.008 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.520 0.008 2 5
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.453 0.008 7 8
C4H10O Propane, 2-methoxy- rCO 1.422   1.430 0.008 5 14
C4H8 cyclobutane rCH 1.093   1.102 0.008 1 5
C4H10O Methyl propyl ether rCH 1.094   1.102 0.008 13 14
NF nitrogen fluoride rNF 1.317   1.325 0.008 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.483 0.008 3 4
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
C4H6 Cyclobutene rCH 1.094   1.103 0.009 3 7
C3H4O Methylketene rCH 1.083   1.092 0.009 2 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
C6H5OH phenol rCO 1.364   1.373 0.009 1 7
C3H4N2 1H-Imidazole rCH 1.079   1.087 0.009 3 4
C4H6O Cyclobutanone rCC 1.556   1.565 0.009 3 5
C4H10O Methyl propyl ether rCC 1.530   1.539 0.009 5 13
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.104 0.009 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.099 0.009 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.377 0.009 1 2
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH3CH2CH2CH3 Butane rCC 1.531   1.540 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.102 0.010 1 3
B2H6 Diborane rBH 1.320   1.330 0.010 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
CH3CH2SH ethanethiol rCH 1.092   1.102 0.010 1 5
C3H7SH 1-Propanethiol rCC 1.529   1.539 0.010 7 10
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
C6H12 Cyclohexane rCH 1.093   1.103 0.010 1 13
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
C4H10O Methyl propyl ether rCO 1.408   1.418 0.010 9 10
CH3CH2SH ethanethiol rCH 1.090   1.100 0.010 2 7
C3H4O Cyclopropanone rCC 1.575   1.585 0.010 3 4
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
C4H10O Ethoxy ethane rCH 1.092   1.102 0.010 4 10
CH2O2 Dioxirane rCH 1.090 ±0.002 1.101 0.010 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.103 0.011 5 7
C4H10O Methyl propyl ether rCH 1.099   1.110 0.011 1 2
H2O Water rOH 0.958 ±0.000 0.968 0.011 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.103 0.011 1 2
C4H10O Ethoxy ethane rCH 1.100   1.111 0.011 2 6
C6H5OH phenol rCH 1.082   1.093 0.011 4 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.103 0.011 3 9
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
C3H7SH 1-Propanethiol rCH 1.090   1.101 0.011 8 10
C4H6 Cyclobutene rCH 1.083   1.094 0.011 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.539 0.011 1 3
C4H10O Methyl propyl ether rCH 1.091   1.102 0.011 5 8
CH3OCHO methyl formate rCH 1.086   1.097 0.011 1 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.119 0.011 1 5
C4H10O Ethoxy ethane rCH 1.090   1.101 0.011 4 12
CH3OCHO methyl formate rCO 1.334   1.345 0.011 2 3
C2H5N Aziridine rCH 1.083   1.094 0.011 3 5
CH3CH2CHO Propanal rCC 1.523   1.534 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.101 0.011 9 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.338 0.012 1 2
CHONH2 formamide rNH 1.001   1.013 0.012 3 6
SiN Silicon nitride rSiN 1.575   1.587 0.012 1 2
C2H5N Aziridine rCH 1.084   1.096 0.012 3 6
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.929 0.012 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.556 0.012 3 4
C3H4N2 1H-Imidazole rCH 1.078   1.089 0.012 5 6
C6H5OH phenol rCH 1.084   1.096 0.012 2 9
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.526 0.012 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.012 4 5
C4H6 Cyclobutene rCC 1.517   1.529 0.012 1 3
C3H4N2 1H-Imidazole rCH 1.079   1.091 0.012 7 8
BF3 Borane, trifluoro- rBF 1.307   1.319 0.012 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.107 0.012 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.101 0.012 9 10
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.929 0.012 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.099 0.012 2 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.564 0.013 3 6
C2H2 Acetylene rCH 1.063   1.076 0.013 1 3
BN boron nitride rB=N 1.325   1.338 0.013 1 2
HO2 Hydroperoxy radical rOH 0.971   0.983 0.013 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.095 0.013 1 4
C5H5N Pyridine rC:C 1.400   1.413 0.013 2 5
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
CH3COCl Acetyl Chloride rC=O 1.187   1.200 0.013 1 3
CH3CCH propyne rCH 1.060   1.073 0.013 3 4
PN Phosphorus mononitride rP#N 1.491   1.504 0.013 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.519 0.013 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
O2 Oxygen diatomic rO=O 1.208   1.221 0.013 1 2
NH Imidogen rNH 1.036   1.050 0.013 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
CH3CH2Cl Ethyl chloride rCH 1.090   1.104 0.014 1 3
DO Hydroxyl-d rDO 0.970   0.983 0.014 1 2
OH Hydroxyl radical rOH 0.970   0.983 0.014 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.480 0.014 2 3
CH2NN diazomethane rHC 1.075   1.089 0.014 1 4
BO boron monoxide rB=O 1.205   1.218 0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.216 0.014 2 4
CHONH2 formamide rNH 1.001   1.015 0.014 3 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.610 0.014 1 2
C4H10O Ethoxy ethane rCC 1.517   1.531 0.014 2 4
BH3 boron trihydride rBH 1.190   1.205 0.015 1 2
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.097 0.015 2 8
CH3CH2CHO Propanal rCC 1.509   1.524 0.015 2 3
CH4 Methane rCH 1.087 ±0.001 1.102 0.015 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.100 0.015 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.102 0.015 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.113 0.015 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.093 0.016 2 5
C4H4N2 Succinonitrile rCC 1.465   1.481 0.016 1 3
C4H10O Methyl propyl ether rCC 1.516   1.532 0.016 10 13
C3H4O Methylketene rCH 1.083   1.099 0.016 3 6
C3H4 cyclopropene rCH 1.072   1.088 0.016 2 4
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
CF Fluoromethylidyne rCF 1.276   1.293 0.017 1 2
CCl2O Phosgene rC=O 1.177   1.193 0.017 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.487 0.017 1 5
CHClCCl2 Trichloroethylene rCCl 1.712   1.729 0.017 2 6
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.171 0.018 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.816 0.018 1 4
AlO Aluminum monoxide rAlO 1.618   1.636 0.018 1 2
C6H5OH phenol rCH 1.076   1.094 0.018 3 10
C4H4N2 1,3-Diazine rCH 1.079   1.097 0.018 3 9
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.808 0.018 1 3
C4H6O Cyclobutanone rCC 1.527   1.545 0.018 2 3
NH2CONH2 Urea rNH 0.998   1.016 0.018 4 8
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
CH3NHCH3 Dimethylamine rCH 1.084   1.102 0.018 3 9
BF Boron monofluoride rBF 1.267 ±0.000 1.285 0.018 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.450 0.018 8 10
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.098 0.019 1 9
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.535 0.019 10 13
SiHCl3 Trichlorosilane rSiH 1.464   1.483 0.019 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.482 0.019 2 3
CH2CO Ketene rC=O 1.162   1.181 0.019 2 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.364 0.019 2 3
O2+ diatomic oxygen cation rOO 1.116   1.135 0.019 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.499 0.019 1 2
SiH3Cl chlorosilane rSiH 1.475   1.494 0.019 1 3
C3H7N Cyclopropylamine rCH 1.080   1.099 0.019 1 2
MgOH magnesium hydroxide rOH 0.940   0.959 0.019 1 3
SiH3F monofluorosilane rSiH 1.476   1.496 0.020 1 3
HNCO Isocyanic acid rC=O 1.164   1.183 0.020 3 4
CH Methylidyne rCH 1.120   1.140 0.020 1 2
CN Cyano radical rC#N 1.172   1.192 0.020 1 2
C6H5OH phenol rC:C 1.398   1.418 0.020 1 2
C2H2O2 Ethanedial rCC 1.526   1.546 0.020 1 2
ClCN chlorocyanogen rC#N 1.161   1.181 0.020 2 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.369 0.021 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.163 0.021 1 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.741 0.021 2 5
HOCl hypochlorous acid rClO 1.691   1.712 0.022 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.150 0.022 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.204 0.022 6 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.375 0.022 5 10
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.492 0.022 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.826 0.022 8 9
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.297 0.022 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.297 0.022 1 2
CH3CH2OH Ethanol rCH 1.086   1.109 0.023 2 8
BeF Beryllium monofluoride rBeF 1.361   1.384 0.023 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.520 0.023 1 2
H2CS Thioformaldehyde rC=S 1.611   1.634 0.023 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.787 0.024 1 3
C4H10O Methyl propyl ether rCH 1.086   1.110 0.024 1 4
P2H4 H2PPH2 rPH 1.417   1.441 0.024 1 3
BH Boron monohydride rBH 1.232   1.256 0.024 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.467 0.024 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.530 0.025 1 2
C10H8 naphthalene rC:C 1.410   1.435 0.025 2 3
SH Mercapto radical rSH 1.341   1.366 0.025 1 2
AlN Aluminum nitride rN#Al 1.786   1.811 0.025 1 2
DS Mercapto-d rSD 1.341   1.366 0.025 1 2
ClCN chlorocyanogen rCCl 1.629   1.654 0.025 1 2
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.192 0.026 2 3
P2H4 H2PPH2 rPH 1.414   1.440 0.026 1 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.901 0.026 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.655 0.026 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.517 0.027 8 14
CCl2O Phosgene rCCl 1.737   1.763 0.027 2 3
N(CH3)3 Trimethylamine rCH 1.088   1.115 0.027 2 5
MgS magnesium sulfide rMgS 2.143   2.170 0.027 1 2
C5H5N Pyridine rC:C 1.390   1.418 0.028 3 5
CH3CH(NH2)COOH Alanine rCC 1.509   1.537 0.028 2 3
BeCl beryllium chloride rBeCl 1.797   1.825 0.028 1 2
C4H4N2 Pyridazine rCH 1.064   1.093 0.029 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.833 0.029 5 8
CH2NN diazomethane rN=N 1.139   1.169 0.030 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.487 0.030 2 5
SiF4 Silicon tetrafluoride rSiF 1.554   1.584 0.030 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.367 0.030 1 2
SF Monosulfur monofluoride rSF 1.599   1.630 0.030 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.335 0.030 2 4
CS carbon monosulfide rC#S 1.535   1.565 0.030 1 2
PO Phosphorus monoxide rP=O 1.476   1.506 0.030 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.367 0.030 3 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.345 0.031 1 2
PH phosphorus monohydride rPH 1.422   1.454 0.031 1 2
C5H8 Spiropentane rCC 1.470   1.501 0.031 1 2
SiH3F monofluorosilane rSiF 1.595   1.626 0.031 1 2
N2 Nitrogen diatomic rN#N 1.098   1.130 0.032 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.795 0.033 1 3
C3O2 Carbon suboxide rC=O 1.146   1.179 0.033 2 4
SiH Silylidyne rSiH 1.520   1.554 0.034 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.688 0.034 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.518 0.034 4 11
PF5 Phosphorus pentafluoride rFP 1.577   1.611 0.034 1 5
MgH magnesium monohydride rMgH 1.730   1.764 0.035 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.542 0.035 1 2
AlH aluminum monohydride rAlH 1.648   1.683 0.035 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.681 0.035 1 2
SSO Disulfur monoxide rS=O 1.456   1.491 0.035 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.502 0.036 1 2
AlS Aluminum sulfide rAlS 2.029   2.065 0.036 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.966 0.036 1 2
MgOH magnesium hydroxide rMgO 1.767   1.804 0.037 1 2
SO Sulfur monoxide rS=O 1.481   1.518 0.037 1 2
C2H Ethynyl radical rCH 1.047   1.083 0.037 1 3
SiF silicon monofluoride rSiF 1.604   1.642 0.037 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.814 0.037 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.758 0.038 1 2
CCl2 dichloromethylene rCCl 1.711   1.750 0.038 1 2
P2 Phosphorus diatomic rP#P 1.893   1.932 0.039 1 2
PS phosphorus sulfide rP=S 1.900   1.939 0.039 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.098 0.040 12 13
SiH3Cl chlorosilane rSiCl 2.051   2.091 0.040 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.788 0.041 1 3
C2H2 Acetylene rC#C 1.203   1.244 0.042 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.030 0.042 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.167 0.043 1 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.076 0.043 1 4
S2 Sulfur diatomic rS=S 1.889   1.932 0.043 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.577 0.043 1 2
SCl sulfur monochloride rSCl 1.975   2.019 0.044 1 2
PF phosphorus monofluoride rFP 1.593   1.637 0.044 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.476 0.045 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.065 0.045 1 3
CCl carbon monochloride rCCl 1.649   1.694 0.045 1 2
SSO Disulfur monoxide rS=S 1.884   1.929 0.045 2 3
MgF Magnesium monofluoride rMgF 1.750   1.795 0.045 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.972 0.046 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.658 0.046 1 3
MgCl magnesium monochloride rMgCl 2.199   2.246 0.047 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
PCl phosphorus chloride rPCl 2.018   2.067 0.050 1 2
C2 Carbon diatomic rC=C 1.243   1.293 0.050 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.646 0.051 1 2
Si2 Silicon diatomic rSiSi 2.246   2.297 0.051 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.942 0.055 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.077 0.057 1 2
LiOH lithium hydroxide rLiO 1.582   1.640 0.058 1 2
C3O2 Carbon suboxide rC=C 1.251   1.311 0.060 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.461 0.061 2 3
C2H Ethynyl radical rC#C 1.217   1.285 0.068 1 2
B2 Boron diatomic rBB 1.590   1.664 0.074 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.105 0.084 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.448 0.087 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.687 0.089 1 2
LiO lithium oxide rLiO 1.688   1.791 0.103 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.672 0.108 1 2
Li2 Lithium diatomic rLiLi 2.673   2.954 0.281 1 2
377 molecules.