National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.518 -0.058 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.511 -0.049 3 5
C6H5OCH3 Anisole rCO 1.399   1.359 -0.040 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.496 -0.040 1 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.208 -0.038 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.436 -0.036 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.526 -0.035 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.344 -0.033 5 7
ScH Scandium monohydride rHSc 1.775 ±0.000 1.746 -0.030 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.236 -0.028 1 2
F2 Fluorine diatomic rFF 1.412   1.385 -0.027 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.488 -0.026 1 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.489 -0.025 3 9
CH3ONO Methyl nitrite rNO 1.398   1.373 -0.025 2 6
C4H4N2 Succinonitrile rCC 1.561   1.536 -0.025 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.481 -0.025 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.527 -0.024 9 12
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.508 -0.023 1 2
C6H5OCH3 Anisole rCO 1.433   1.410 -0.023 7 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.491 -0.022 9 10
C2H2O2 Ethanedial rCH 1.132   1.110 -0.022 1 3
C7H16 heptane rCH 1.121 ±0.007 1.100 -0.021 1 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.196 -0.021 2 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
HNO3 Nitric acid rNO 1.406   1.386 -0.020 1 2
C5H9N Pentanenitrile rCC 1.478   1.458 -0.020 4 6
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
FO Oxygen monofluoride rFO 1.354   1.335 -0.019 1 2
F2O Difluorine monoxide rFO 1.405   1.386 -0.019 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.512 -0.018 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C4H4N2 1,3-Diazine rC:N 1.350   1.332 -0.018 3 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.501 -0.017 3 7
C3H6O Propylene oxide rCC 1.513   1.497 -0.016 2 6
C5H8 Cyclopentene rCC 1.518   1.502 -0.016 2 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.491 -0.015 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.452 -0.015 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.430 -0.015 7 8
HO2 Hydroperoxy radical rOO 1.331   1.316 -0.015 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.461 -0.014 3 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.498 -0.014 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.495 -0.013 2 6
C7H16 heptane rCC 1.534   1.521 -0.013 1 2
As2 Arsenic diatomic rAs#As 2.103   2.090 -0.013 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.389 -0.013 1 4
C3H4O Cyclopropanone rCC 1.575   1.562 -0.013 3 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.317 -0.012 1 7
C5H12O Butane, 1-methoxy- rCO 1.415   1.403 -0.012 3 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.512 -0.012 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.553 -0.012 3 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.196 -0.011 1 2
C5H5N Pyridine rC:C 1.400   1.389 -0.011 2 5
C5H8 Ethenylcyclopropane rCH 1.099   1.088 -0.011 1 6
O2+ diatomic oxygen cation rOO 1.116   1.106 -0.010 1 2
C4H10O Methyl propyl ether rCO 1.413   1.403 -0.010 1 9
CH3CH2CHO Propanal rCC 1.509   1.499 -0.010 2 3
C3H7SH 1-Propanethiol rCC 1.529   1.519 -0.010 7 10
C4H10O Methyl propyl ether rCC 1.530   1.520 -0.010 5 13
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.335 -0.010 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.210 -0.009 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.535 -0.009 3 4
CH3CH2CH2CH3 Butane rCC 1.531   1.522 -0.009 1 2
As4 Arsenic tetramer rAsAs 2.435   2.426 -0.009 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.527 -0.009 1 2
C4H10O Ethoxy ethane rCC 1.517   1.508 -0.009 2 4
CH3ONO Methyl nitrite rCO 1.437   1.429 -0.008 1 2
CH3CH2CHO Propanal rCC 1.523   1.515 -0.008 1 2
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
C4H6 Cyclobutene rCC 1.517   1.509 -0.008 1 3
C4H6O Cyclobutanone rCC 1.556   1.548 -0.008 3 5
HClO4 perchloric acid rHO 0.980   0.973 -0.007 3 6
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.343 -0.007 1 4
CH3ONO Methyl nitrite rCH 1.102   1.095 -0.007 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.404 -0.007 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.147 -0.007 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.935 -0.007 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.195 -0.007 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.508 -0.006 1 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.136 -0.006 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.364 -0.006 1 2
CH2NN diazomethane rC=N 1.300   1.294 -0.006 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.308 -0.006 1 2
C2H Ethynyl radical rC#C 1.217   1.211 -0.006 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.175 -0.005 1 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.461 -0.005 2 3
CH3OCHO methyl formate rCO 1.437   1.432 -0.005 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.470 -0.005 1 2
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.340 -0.005 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.523 -0.005 1 3
NF nitrogen fluoride rNF 1.317   1.312 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.005 2 6
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
CH3COCl Acetyl Chloride rC=O 1.187   1.183 -0.004 1 3
C4H10O Methyl propyl ether rCC 1.516   1.512 -0.004 10 13
C6H8 1,3-Cyclohexadiene rCH 1.100   1.096 -0.004 5 11
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
C8H8 cubane rCH 1.097   1.093 -0.004 1 9
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.467 -0.003 1 5
CH2CHCl Ethene, chloro- rCH 1.090   1.087 -0.003 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.413 -0.003 1 5
C4H10O Methyl propyl ether rCH 1.107   1.104 -0.003 10 11
OCSe Carbonyl selenide rC=O 1.159   1.156 -0.003 1 2
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
C4H6O Cyclobutanone rCC 1.527   1.524 -0.003 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.085 -0.002 11 12
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.471 -0.002 1 3
BN boron nitride rB=N 1.325   1.323 -0.002 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.113 -0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
CH3NO3 Methyl nitrate rCH 1.095   1.093 -0.002 5 8
C4H10O Ethoxy ethane rCO 1.411   1.409 -0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CN Cyano radical rC#N 1.172   1.170 -0.002 1 2
C6H5OH phenol rCO 1.364   1.362 -0.002 1 7
C2H5F fluoroethane rCC 1.505 ±0.007 1.504 -0.001 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.089 -0.001 1 3
C6H12 Cyclohexane rCH 1.101   1.100 -0.001 1 7
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.515 -0.001 10 13
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
ClCN chlorocyanogen rC#N 1.161   1.160 -0.001 2 3
MgO magnesium oxide rMgO 1.749   1.748 -0.001 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.469 -0.001 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.181 -0.001 6 7
C2H5F fluoroethane rCF 1.398 ±0.007 1.397 -0.001 1 3
CH3CCH propyne rCH 1.096   1.096 -0.000 1 5
CH3OCHO methyl formate rCO 1.334   1.334 -0.000 2 3
C4H4N2 1,3-Diazine rCH 1.087   1.087 -0.000 1 7
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.463 -0.000 2 3
CH3CH2CHO Propanal rCH 1.115   1.115 -0.000 3 10
C3H6 Cyclopropane rCC 1.501   1.501 -0.000 1 2
CCl2O Phosgene rC=O 1.177   1.177 -0.000 1 2
CH3ONO Methyl nitrite rCH 1.090   1.090 0.000 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.090 0.000 1 7
HSe Selenium monohydride rHSe 1.475 ±0.010 1.475 0.000 1 2
CH3OCHO methyl formate rCH 1.101   1.101 0.000 3 8
C3H4N2 1H-Pyrazole rCH 1.082   1.082 0.000 1 2
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.480 0.000 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.535 0.000 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.090 0.000 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.088 0.000 2 3
NS+ nitrogen sulfide cation rNS 1.440   1.441 0.001 1 2
CH3CH2SH ethanethiol rCH 1.095   1.096 0.001 1 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.693 0.001 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.084 0.001 5 6
CH3CHO Acetaldehyde rCH 1.114   1.115 0.001 1 4
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
CH2NN diazomethane rN=N 1.139   1.140 0.001 2 3
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
BO boron monoxide rB=O 1.205   1.205 0.001 1 2
CH2 Methylene rCH 1.085   1.086 0.001 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.713 0.001 2 6
CH2CO Ketene rCH 1.083   1.084 0.001 1 4
C4H10O Methyl propyl ether rCH 1.093   1.094 0.001 5 6
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.002 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.678 0.002 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.082 0.002 3 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.097 0.002 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.130 0.002 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.926 0.002 1 3
HNCO Isocyanic acid rC=O 1.164   1.166 0.002 3 4
C4H10O Methyl propyl ether rCO 1.408   1.410 0.002 9 10
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.339 0.002 1 2
C5H5N Pyridine rC:C 1.390   1.392 0.002 3 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.092 0.002 1 4
C4H8 cyclobutane rCH 1.093   1.096 0.002 1 5
N2 Nitrogen diatomic rN#N 1.098   1.100 0.002 1 2
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.599 0.003 1 2
C4H6 Cyclobutene rCH 1.094   1.097 0.003 3 7
CH2CHCH2CH3 1-Butene rCC 1.493   1.496 0.003 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.169 0.003 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.098 0.003 2 6
C4H10O Propane, 2-methoxy- rCO 1.422   1.425 0.003 5 14
P2 Phosphorus diatomic rP#P 1.893   1.896 0.003 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.767 0.003 1 3
C4H10O Methyl propyl ether rCH 1.099   1.102 0.003 1 2
C4H10O Methyl propyl ether rCH 1.094   1.097 0.003 13 14
C4H4N2 1,3-Diazine rC:N 1.328   1.331 0.003 2 6
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
CH3CH2SH ethanethiol rCH 1.092   1.095 0.003 1 5
C4H10O Ethoxy ethane rCH 1.092   1.095 0.003 4 10
CH3Br methyl bromide rCBr 1.934 ±0.000 1.937 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.004 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.890 0.004 1 2
C6H12 Cyclohexane rCH 1.093   1.097 0.004 1 13
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C5H10 2-Pentene, (Z)- rCC 1.490   1.494 0.004 8 14
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
CH3CH2SH ethanethiol rCH 1.090   1.094 0.004 2 7
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
CP Carbon monophosphide rC#P 1.562   1.566 0.004 1 2
C2H2 Acetylene rC#C 1.203   1.207 0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
HOBr Hypobromous acid rBrO 1.834   1.838 0.004 2 3
C4H10O Methyl propyl ether rCH 1.091   1.095 0.004 5 8
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.090 0.004 3 8
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.004 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.096 0.004 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.181 0.004 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.095 0.005 2 7
C4H10O Propane, 2-methoxy- rCH 1.095   1.100 0.005 1 2
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
C2H5N Aziridine rCH 1.083   1.088 0.005 3 5
C4H10O Ethoxy ethane rCH 1.090   1.095 0.005 4 12
C3H4O Methylketene rCH 1.083   1.088 0.005 2 5
BeO beryllium oxide rBe=O 1.331   1.336 0.005 1 2
C3H3NO Oxazole rCO 1.357   1.362 0.005 1 5
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
BeS beryllium sulfide rBe=S 1.742   1.747 0.005 1 2
C6H5OH phenol rCH 1.082   1.087 0.005 4 11
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.795 0.005 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.097 0.005 5 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
CHClCCl2 Trichloroethylene rCCl 1.720   1.725 0.005 2 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.089 0.005 2 6
C4H6 Methylenecyclopropane rCC 1.457   1.463 0.006 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.088 0.006 1 4
C4H6 Cyclobutene rCH 1.083   1.089 0.006 1 5
ClCN chlorocyanogen rCCl 1.629   1.635 0.006 1 2
C6H5OH phenol rCH 1.084   1.090 0.006 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.115 0.007 1 5
C5H8 Spiropentane rCC 1.470   1.477 0.007 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.097 0.007 1 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.334 0.007 1 2
CS carbon monosulfide rC#S 1.535   1.542 0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.085 0.007 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.086 0.007 2 5
C4H4N2 1,3-Diazine rCH 1.082   1.089 0.007 2 8
CH2NN diazomethane rHC 1.075   1.082 0.007 1 4
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
CH3CCH propyne rCH 1.060   1.068 0.008 3 4
CCl2O Phosgene rCCl 1.737   1.745 0.008 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
CH3CHS Thioacetaldehyde rCH 1.089   1.098 0.009 1 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.301 0.009 1 2
NH Imidogen rNH 1.036   1.045 0.009 1 2
SiC silicon monocarbide rC-Si 1.722   1.731 0.009 1 2
C3H4 cyclopropene rCH 1.072   1.081 0.009 2 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.086 0.009 2 5
BH3 boron trihydride rBH 1.190   1.199 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.357 0.009 1 2
BeH beryllium monohydride rBeH 1.343   1.352 0.010 1 2
H2Se Hydrogen selenide rHSe 1.460   1.470 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.808 0.010 1 4
SiN Silicon nitride rSiN 1.575   1.586 0.010 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.475 0.011 1 2
C3H4O Methylketene rCH 1.083   1.094 0.011 3 6
P2H4 H2PPH2 rPH 1.417   1.428 0.011 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.095 0.011 3 9
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.491 0.011 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.618 0.011 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.663 0.011 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.091 0.012 3 9
BS boron sulfide rBS 1.609   1.621 0.012 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.837 0.012 1 2
C2H3 vinyl rCH 1.085   1.097 0.012 2 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.774 0.012 1 3
C6H5OH phenol rCH 1.076   1.088 0.012 3 10
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.509 0.012 1 2
PS phosphorus sulfide rP=S 1.900   1.912 0.012 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.092 0.013 1 9
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.524 0.013 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.288 0.013 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.288 0.013 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.609 0.014 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.498 0.014 4 11
P2H4 H2PPH2 rPH 1.414   1.428 0.014 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.734 0.014 1 2
HS Mercapto radical rSH 1.341   1.356 0.015 1 2
CCl2 dichloromethylene rCCl 1.711   1.726 0.015 1 2
MgS magnesium sulfide rMgS 2.143   2.157 0.015 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.792 0.015 1 4
LiOH lithium hydroxide rLiO 1.582   1.597 0.015 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.320 0.015 2 4
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
HOCl hypochlorous acid rClO 1.691   1.706 0.015 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.368 0.015 5 10
BrO Bromine monoxide rOBr 1.718   1.733 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.016 1 2
C4H10O Methyl propyl ether rCH 1.086   1.102 0.016 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.775 0.016 1 2
GeH germylidene rHGe 1.588   1.605 0.017 1 2
D2 Deuterium diatomic rDD 0.742   0.758 0.017 1 2
BH Boron monohydride rBH 1.232   1.249 0.017 1 2
HD Deuterium hydride rDH 0.741   0.758 0.017 1 2
BeCl beryllium monochloride rBeCl 1.797   1.815 0.018 1 2
H2 Hydrogen diatomic rHH 0.741   0.759 0.018 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.525 0.018 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.828 0.018 1 3
Br2 Bromine diatomic rBrBr 2.281   2.299 0.018 1 2
CCl carbon monochloride rCCl 1.649   1.667 0.018 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.766 0.019 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.793 0.019 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.949 0.020 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.286 0.020 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.157 0.021 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.585 0.022 1 2
SiH Silylidyne rSiH 1.520   1.542 0.022 1 2
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
C4H4N2 Pyridazine rCH 1.064   1.088 0.024 1 5
PCl5 Phosphorus pentachloride rPCl 2.124   2.148 0.024 1 5
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.652 0.024 1 2
C2H Ethynyl radical rCH 1.047   1.071 0.025 1 3
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
S2 Sulfur diatomic rS=S 1.889   1.914 0.025 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.468 0.025 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.747 0.026 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.530 0.026 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.014 0.026 1 2
AlH aluminum monohydride rAlH 1.648   1.675 0.027 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.029 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.641 0.029 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.804 0.030 1 2
PO Phosphorus monoxide rP=O 1.476   1.505 0.030 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.921 0.030 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.532 0.030 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.051 0.031 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.768 0.032 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.609 0.032 1 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.054 0.033 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.085 0.034 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.564 0.034 1 2
PO- phosphorus monoxide anion rOP 1.540   1.575 0.035 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.093 0.035 12 13
SiHCl3 Trichlorosilane rSiCl 2.020   2.055 0.035 1 3
SF Monosulfur monofluoride rSF 1.599   1.635 0.036 1 2
SSO Disulfur monoxide rS=O 1.456   1.492 0.036 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.069 0.036 1 4
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.200 0.036 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.782 0.036 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.207 0.037 1 2
SO Sulfur monoxide rS=O 1.481   1.518 0.037 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.750 0.037 1 4
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.634 0.038 1 3
AlC Aluminum carbide rC=Al 1.955   1.993 0.038 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.451 0.038 1 2
B2 Boron diatomic rBB 1.590   1.629 0.039 1 2
AlN Aluminum nitride rN#Al 1.786   1.826 0.039 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.454 0.040 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.686 0.040 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.042 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.597 0.043 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.577 0.043 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.737 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.481 0.050 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.451 0.051 2 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.591 0.052 1 5
SiH3F monofluorosilane rSiF 1.595   1.646 0.052 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.694 0.053 1 3
SiF silicon monofluoride rSiF 1.604   1.660 0.055 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.641 0.056 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.646 0.056 1 2
Li2 Lithium diatomic rLiLi 2.673   2.732 0.059 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.464 0.060 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.191 0.061 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.665 0.062 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.685 0.087 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.294 0.254 1 3
C3H3NO Oxazole rCH 1.075   1.384 0.309 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.403 0.316 1 2
402 molecules.