National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HF/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.345 -0.122 1 2
F2 Fluorine diatomic rFF 1.412   1.338 -0.074 1 2
CH3ONO Methyl nitrite rNO 1.398   1.325 -0.073 2 6
HNO3 Nitric acid rNO 1.406   1.333 -0.073 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.329 -0.073 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.443 -0.072 4 5
F2O Difluorine monoxide rFO 1.405   1.340 -0.065 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.185 -0.061 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.526 -0.050 11 15
O2+ diatomic oxygen cation rOO 1.116   1.067 -0.049 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.081 -0.049 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.511 -0.049 3 5
C6H5OCH3 Anisole rCO 1.399   1.351 -0.048 1 7
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.331 -0.046 5 7
O2 Oxygen diatomic rO=O 1.208   1.163 -0.045 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.175 -0.042 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.498 -0.038 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.942 -0.038 6 8
As2 Arsenic diatomic rAs#As 2.103   2.065 -0.038 1 2
FO Oxygen monofluoride rFO 1.354   1.318 -0.036 1 2
OCSe Carbonyl selenide rC=O 1.159   1.125 -0.034 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.406 -0.034 1 2
C2H2O2 Ethanedial rCH 1.132   1.098 -0.034 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.741 -0.033 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.337 -0.031 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.123 -0.031 1 2
NO+ nitric oxide cation rN=O 1.066   1.035 -0.030 1 2
C6H5OCH3 Anisole rCO 1.433   1.403 -0.030 7 8
HClO4 perchloric acid rOCl 1.641 ±0.002 1.611 -0.030 1 3
BN boron nitride rB=N 1.325   1.295 -0.030 1 2
HOBr Hypobromous acid rBrO 1.834   1.804 -0.030 2 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.577 -0.030 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.172 -0.030 2 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.083 -0.029 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.532 -0.029 1 5
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.190 -0.029 1 4
HO2 Hydroperoxy radical rOO 1.331   1.302 -0.029 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.302 -0.027 1 7
C7H16 heptane rCH 1.121 ±0.007 1.094 -0.027 1 8
C4H4N2 1,3-Diazine rC:N 1.350   1.323 -0.027 3 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.362 -0.026 1 4
CH2NN diazomethane rN=N 1.139   1.113 -0.026 2 3
PN Phosphorus mononitride rP#N 1.491   1.465 -0.026 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.488 -0.026 3 9
ClCN chlorocyanogen rC#N 1.161   1.135 -0.025 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.325 -0.025 1 4
HClO4 perchloric acid rHO 0.980   0.955 -0.025 3 6
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.689 -0.024 1 4
CH3CH2CH2CH3 Butane rCH 1.117   1.094 -0.023 1 5
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.802 -0.023 1 2
P2 Phosphorus diatomic rP#P 1.893   1.870 -0.023 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.698 -0.023 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.348 -0.022 1 2
C4H4N2 Succinonitrile rCC 1.561   1.539 -0.022 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.160 -0.022 6 7
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.093 -0.022 2 6
CFCl3 Trichloromonofluoromethane rCF 1.345   1.323 -0.022 1 2
BeO beryllium oxide rBe=O 1.331   1.309 -0.022 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.453 -0.022 3 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.581 -0.022 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.165 -0.022 1 3
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.083 -0.021 1 7
HO2 Hydroperoxy radical rOH 0.971   0.950 -0.021 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.476 -0.021 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.094 -0.021 1 2
CH2CO Ketene rC=O 1.162   1.141 -0.021 2 3
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.451 -0.021 6 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.493 -0.020 9 10
SO+ sulfur monoxide cation rO=S 1.424   1.404 -0.020 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.395 -0.020 3 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.160 -0.020 1 3
N(CH3)3 Trimethylamine rCH 1.109   1.089 -0.020 2 8
HNCO Isocyanic acid rC=O 1.164   1.144 -0.019 3 4
N2 Nitrogen diatomic rN#N 1.098   1.078 -0.019 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.499 -0.019 3 7
CCl2O Phosgene rC=O 1.177   1.157 -0.019 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.086 -0.019 2 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.147 -0.019 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.326 -0.019 2 3
C4H10O Methyl propyl ether rCO 1.413   1.395 -0.018 1 9
C6H6 Fulvene rC=C 1.349 ±0.002 1.331 -0.018 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.533 -0.018 9 12
C5H8 Ethenylcyclopropane rCH 1.099   1.081 -0.018 1 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.111 -0.017 1 2
BO boron monoxide rB=O 1.205   1.187 -0.017 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.125 -0.017 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.900 -0.017 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.496 -0.017 1 8
OH- hydroxide anion rOH 0.964   0.947 -0.017 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.299 -0.017 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.514 -0.017 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.338 -0.017 3 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.793 -0.017 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.900 -0.017 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.742 -0.016 1 2
CH3OCHO methyl formate rCO 1.334   1.318 -0.016 2 3
NF nitrogen fluoride rNF 1.317   1.301 -0.016 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.382 -0.016 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
CH3ONO Methyl nitrite rCH 1.102   1.086 -0.016 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.661 -0.016 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.002 -0.016 2 6
HOCl hypochlorous acid rClO 1.691   1.675 -0.016 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.396 -0.015 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.490 -0.015 1 5
DO Hydroxyl-d rDO 0.970   0.955 -0.015 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.458 -0.015 1 3
OH Hydroxyl radical rOH 0.970   0.955 -0.015 1 2
HOBr Hypobromous acid rOH 0.961   0.947 -0.014 1 2
H2O Water rOH 0.958 ±0.000 0.944 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
CN- cyanide anion rC#N 1.177 ±0.004 1.163 -0.014 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.521 -0.014 1 2
CH3OCHO methyl formate rCO 1.437   1.423 -0.014 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.462 -0.013 1 2
C5H5N Pyridine rC:C 1.400   1.387 -0.013 2 5
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.154 -0.012 2 3
CH2CHCl Ethene, chloro- rCH 1.090   1.078 -0.012 1 4
CH3ONO Methyl nitrite rCO 1.437   1.425 -0.012 1 2
HS+ sulfur monohydride cation rHS 1.374   1.362 -0.012 1 2
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
CH3CH(NH2)COOH Alanine rCC 1.544   1.532 -0.012 3 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.213 -0.012 1 2
C4H10O Methyl propyl ether rCH 1.107   1.096 -0.011 10 11
C4H10O Ethoxy ethane rCO 1.411   1.400 -0.011 1 2
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
CH3NO3 Methyl nitrate rCH 1.095   1.084 -0.011 5 8
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.303 -0.011 1 2
CH2NN diazomethane rC=N 1.300   1.289 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
C2H2 Acetylene rC#C 1.203   1.192 -0.010 1 2
C3H4O Cyclopropanone rCC 1.575   1.565 -0.010 3 4
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.090 -0.010 5 11
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.470 -0.010 1 2
CH3OCHO methyl formate rCH 1.101   1.091 -0.010 3 8
Si2 Silicon diatomic rSiSi 2.246   2.236 -0.010 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.406 -0.010 1 5
C6H5OH phenol rC:C 1.398   1.389 -0.009 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.521 -0.009 1 3
NH Imidogen rNH 1.036   1.027 -0.009 1 2
C3H6O Propylene oxide rCC 1.513   1.504 -0.009 2 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.328 -0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.078 -0.009 1 7
C6H5OH phenol rCO 1.364   1.355 -0.009 1 7
C4H10O Propane, 2-methoxy- rCO 1.422   1.413 -0.009 5 14
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.079 -0.008 11 12
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.620 -0.008 1 2
CS carbon monosulfide rC#S 1.535   1.527 -0.008 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.082 -0.008 1 7
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.284 -0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.297 -0.008 2 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.330 -0.007 3 5
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.090 -0.007 5 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.091 -0.007 3 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.093 -0.007 3 6
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
C4H10O Methyl propyl ether rCO 1.408   1.401 -0.007 9 10
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.083 -0.007 1 2
C6H12 Cyclohexane rCH 1.101   1.094 -0.007 1 7
H2CS Thioformaldehyde rC=S 1.611   1.604 -0.007 1 2
As4 Arsenic tetramer rAsAs 2.435   2.428 -0.007 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.101 -0.007 1 5
C4H4N2 1,3-Diazine rC:N 1.328   1.321 -0.007 2 6
C3H4N2 1H-Pyrazole rCH 1.082   1.075 -0.007 1 2
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.082 -0.006 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.077 -0.006 5 6
CH3ONO Methyl nitrite rCH 1.090   1.084 -0.006 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.089 -0.006 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.089 -0.006 2 6
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.686 -0.006 1 2
C5H8 Cyclopentene rCC 1.518   1.512 -0.006 2 4
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.770 -0.006 1 2
CF Fluoromethylidyne rCF 1.276   1.270 -0.006 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.095 -0.005 1 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.560 -0.005 3 4
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
C7H16 heptane rCC 1.534   1.529 -0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.684 -0.005 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.593 -0.005 1 2
C4H10O Methyl propyl ether rCH 1.099   1.094 -0.005 1 2
C4H10O Ethoxy ethane rCH 1.100   1.096 -0.004 2 6
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
CH3CH2SH ethanethiol rCH 1.095   1.091 -0.004 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.095 -0.004 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
C4H10O Methyl propyl ether rCH 1.093   1.089 -0.004 5 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.508 -0.004 2 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.938 -0.004 1 2
C5H9N Pentanenitrile rCC 1.478   1.474 -0.004 4 6
CH2CHF Ethene, fluoro- rCH 1.082   1.078 -0.004 1 4
CH Methylidyne rCH 1.120   1.116 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
C4H6 Cyclobutene rCH 1.094   1.091 -0.003 3 7
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.092 -0.003 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.521 -0.003 1 3
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
CH3CH2SH ethanethiol rCH 1.090   1.087 -0.003 2 7
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.081 -0.003 2 6
PO Phosphorus monoxide rP=O 1.476   1.473 -0.003 1 2
C4H10O Methyl propyl ether rCC 1.530   1.528 -0.002 5 13
C4H10O Methyl propyl ether rCH 1.094   1.092 -0.002 13 14
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
C2H5N Aziridine rCH 1.083   1.081 -0.002 3 5
C3H7SH 1-Propanethiol rCC 1.529   1.527 -0.002 7 10
C6H5OH phenol rCH 1.082   1.080 -0.002 4 11
C3H7SH 1-Propanethiol rCH 1.090   1.088 -0.002 8 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.090 -0.002 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
C2H5N Aziridine rCH 1.084   1.082 -0.002 3 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.412 -0.002 1 2
CH3CH2SH ethanethiol rCH 1.092   1.090 -0.002 1 5
C6H5OH phenol rCH 1.084   1.082 -0.002 2 9
SSO Disulfur monoxide rS=S 1.884   1.882 -0.002 2 3
H2Se Hydrogen selenide rHSe 1.460   1.458 -0.002 1 2
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
SSO Disulfur monoxide rS=O 1.456   1.454 -0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.084 -0.002 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.080 -0.002 2 8
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
C4H10O Ethoxy ethane rCC 1.517   1.515 -0.002 2 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.085 -0.002 2 7
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.890 -0.002 1 2
SO Sulfur monoxide rS=O 1.481   1.480 -0.002 1 2
C6H12 Cyclohexane rCH 1.093   1.092 -0.002 1 13
C5H5N Pyridine rC:C 1.390   1.389 -0.001 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.089 -0.001 9 11
CH3CHS Thioacetaldehyde rCH 1.089   1.088 -0.001 1 4
SiHCl3 Trichlorosilane rSiH 1.464   1.463 -0.001 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.079 -0.001 5 11
NH2CONH2 Urea rNH 0.998   0.997 -0.001 4 8
C4H10O Ethoxy ethane rCH 1.092   1.091 -0.001 4 10
CH3COCl Acetyl Chloride rCCl 1.798   1.797 -0.001 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.091 -0.001 3 9
C3H7SH 1-Propanethiol rCH 1.092   1.091 -0.001 5 7
C2H2 Acetylene rCH 1.063   1.063 -0.001 1 3
C4H6O Cyclobutanone rCC 1.556   1.556 -0.000 3 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.092 -0.000 1 2
P2H4 H2PPH2 rPH 1.417   1.417 -0.000 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.090 -0.000 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.089 -0.000 9 10
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.426 -0.000 1 2
C4H10O Ethoxy ethane rCH 1.090   1.090 -0.000 4 12
C4H10O Methyl propyl ether rCH 1.091   1.091 -0.000 5 8
C6H6 Fulvene rCH 1.078 ±0.005 1.078 -0.000 3 9
C3H4 cyclopropene rCH 1.088   1.088 -0.000 1 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.551 -0.000 3 6
BH Boron monohydride rBH 1.232   1.232 0.000 1 2
C3H3NO Oxazole rCO 1.357   1.358 0.000 1 5
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.764 0.000 1 3
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
CH2CHCl Ethene, chloro- rCH 1.079   1.079 0.000 2 5
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.596 0.000 1 3
C4H6O Cyclobutanone rCC 1.527   1.528 0.001 2 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
S2 Sulfur diatomic rS=S 1.889   1.890 0.001 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.444 0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.511 0.001 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.468 0.001 1 2
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
C4H6 Cyclobutene rCC 1.517   1.518 0.001 1 3
C3H6 Cyclopropane rCC 1.501   1.502 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.081 0.001 2 6
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.092 0.002 1 3
HS Mercapto radical rSH 1.341   1.343 0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.087 0.002 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.530 0.002 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.516 0.002 1 4
DS Mercapto-d rSD 1.341   1.343 0.002 1 2
PH phosphorus monohydride rPH 1.422   1.425 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
P2H4 H2PPH2 rPH 1.414   1.417 0.003 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.277 0.003 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.513 0.003 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
C2H Ethynyl radical rC#C 1.217   1.219 0.003 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.780 0.003 1 4
C4H4N2 1,3-Diazine rCH 1.079   1.082 0.003 3 9
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
C4H10O Methyl propyl ether rCC 1.516   1.519 0.003 10 13
BF3 Borane, trifluoro- rBF 1.307   1.310 0.003 1 2
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
SiH3F monofluorosilane rSiH 1.476   1.479 0.003 1 3
GeH germylidene rHGe 1.588   1.591 0.003 1 2
BS boron sulfide rBS 1.609   1.613 0.004 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.449 0.004 7 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.091 0.004 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.933 0.004 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.928 0.004 1 3
CCl2O Phosgene rCCl 1.737   1.741 0.005 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.084 0.005 1 9
C6H5OH phenol rCH 1.076   1.081 0.005 3 10
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.779 0.005 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.657 0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.348 0.005 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.521 0.005 10 13
C3H7N Cyclopropylamine rCH 1.080   1.085 0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.089 0.005 3 9
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.932 0.006 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.482 0.006 5 6
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.931 0.006 1 4
CCl2 dichloromethylene rCCl 1.711   1.717 0.006 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.545 0.006 1 5
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.672 0.006 1 2
D2 Deuterium diatomic rDD 0.742   0.748 0.007 1 2
H2 Hydrogen diatomic rHH 0.741   0.748 0.007 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.007 1 2
HD Deuterium hydride rDH 0.741   0.748 0.007 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.592 0.007 1 3
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.511 0.007 1 2
PO- phosphorus monoxide anion rOP 1.540   1.548 0.008 1 2
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
CH3CH2OH Ethanol rCH 1.086   1.094 0.008 2 8
SiH Silylidyne rSiH 1.520   1.528 0.008 1 2
C4H4N2 Succinonitrile rCC 1.465   1.473 0.008 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.720 0.008 2 6
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.483 0.008 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.585 0.008 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.478 0.008 1 3
C4H10O Methyl propyl ether rCH 1.086   1.094 0.008 1 4
C4H6 Methylenecyclopropane rCC 1.457   1.466 0.009 2 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.335 0.009 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.276 0.009 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.479 0.009 1 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.655 0.009 1 2
C10H8 naphthalene rC:C 1.410   1.419 0.009 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.745 0.009 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.555 0.010 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.755 0.010 1 2
LiO lithium oxide rLiO 1.688   1.698 0.010 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.480 0.010 1 2
C2 Carbon diatomic rC=C 1.243   1.253 0.010 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.358 0.010 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.476 0.010 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.424 0.010 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.364 0.011 5 10
C4H5N (E)-2-Butenenitrile rCC 1.432   1.443 0.011 8 10
LiF lithium fluoride rLiF 1.564 ±0.000 1.575 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.815 0.011 8 9
AlH aluminum monohydride rAlH 1.648   1.659 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.520 0.013 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.733 0.013 2 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.803 0.013 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.426 0.014 1 2
ClCN chlorocyanogen rCCl 1.629   1.643 0.014 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.151 0.015 1 2
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.777 0.015 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.549 0.015 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.505 0.015 8 14
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.478 0.015 2 3
SF Monosulfur monofluoride rSF 1.599   1.615 0.015 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.949 0.015 1 2
C4H4N2 Pyridazine rCH 1.064   1.080 0.016 1 5
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.763 0.016 1 3
Br2 Bromine diatomic rBrBr 2.281   2.298 0.017 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.671 0.017 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.526 0.017 2 3
BCl boron monochloride rBCl 1.719 ±0.000 1.737 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.018 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.418 0.018 2 3
AlS Aluminum sulfide rAlS 2.029   2.047 0.018 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.006 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.824 0.020 5 8
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.896 0.021 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.576 0.022 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.043 0.023 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.733 0.024 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
LiH Lithium Hydride rLiH 1.595 ±0.000 1.620 0.026 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.458 0.027 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.086 0.028 12 13
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.625 0.029 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.434 0.030 1 4
SiH3F monofluorosilane rSiF 1.595   1.625 0.031 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.621 0.031 1 2
PF phosphorus monofluoride rFP 1.593   1.625 0.032 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.529 0.032 1 2
SiF silicon monofluoride rSiF 1.604   1.637 0.033 1 2
CCl carbon monochloride rCCl 1.649   1.682 0.033 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.533 0.033 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.920 0.033 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.160 0.036 1 5
SiHCl3 Trichlorosilane rSiCl 2.020   2.060 0.040 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.653 0.041 1 3
SCl sulfur monochloride rSCl 1.975   2.018 0.043 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.076 0.043 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.097 0.046 1 2
AlC Aluminum carbide rC=Al 1.955   2.001 0.046 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.407 0.046 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.068 0.047 1 2
SiN Silicon nitride rSiN 1.575   1.623 0.048 1 2
PCl phosphorus chloride rPCl 2.018   2.067 0.049 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.217 0.053 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.225 0.055 1 2
BrO Bromine monoxide rOBr 1.718   1.774 0.056 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.120 0.058 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.560 0.058 1 2
SiC silicon monocarbide rC-Si 1.722   1.782 0.060 1 2
CP Carbon monophosphide rC#P 1.562   1.623 0.060 1 2
B2 Boron diatomic rBB 1.590   1.651 0.061 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.139 0.061 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.592 0.062 1 2
PS phosphorus sulfide rP=S 1.900   1.963 0.063 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.332 0.067 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.199 0.069 1 2
AlN Aluminum nitride rN#Al 1.786   1.871 0.085 1 2
AlO Aluminum monoxide rAlO 1.618   1.723 0.105 1 2
Li2 Lithium diatomic rLiLi 2.673   2.803 0.130 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.313 0.273 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.395 0.308 1 2
C3H3NO Oxazole rCH 1.075   1.388 0.313 3 4
445 molecules.