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 HF/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.465 -0.614 1 2
LiO lithium oxide rLiO 1.688   1.552 -0.136 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.611 -0.133 1 2
CuH Copper monohydride rHCu 1.463   1.355 -0.108 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.821 -0.105 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.960 -0.091 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.181 -0.065 1 2
P2+ phosphorus dimer cation rPP 1.986   1.927 -0.059 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.073 -0.057 2 7
C2H2O2 Ethanedial rCH 1.132   1.082 -0.050 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.591 -0.050 1 3
LiOH lithium hydroxide rLiO 1.582   1.537 -0.045 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.781 -0.044 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.520 -0.044 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.430 -0.042 6 8
MgOH magnesium hydroxide rMgO 1.767   1.725 -0.042 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.733 -0.041 1 3
P2 Phosphorus diatomic rP#P 1.893   1.853 -0.040 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.329 -0.039 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.401 -0.039 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.463 -0.039 1 2
MgF Magnesium monofluoride rMgF 1.750   1.712 -0.038 1 2
As2 Arsenic diatomic rAs#As 2.103   2.065 -0.038 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.539 -0.037 11 15
SH+ sulfur monohydride cation rHS 1.374   1.338 -0.037 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.076 -0.036 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.510 -0.036 1 2
C7H16 heptane rCH 1.121 ±0.007 1.087 -0.034 1 8
PH+ phosphorus monohydride cation rHP 1.435   1.401 -0.034 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.138 -0.034 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.528 -0.032 3 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.079 -0.032 3 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.779 -0.031 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.086 -0.031 1 5
BH+ boron monohydride cation rHB 1.215   1.184 -0.030 1 2
C9H8 Indene rCC 1.415 ±0.170 1.385 -0.030 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.347 -0.030 5 7
PN Phosphorus mononitride rP#N 1.491   1.462 -0.029 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.137 -0.029 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.617 -0.029 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.075 -0.029 1 7
Si2 Silicon diatomic rSiSi 2.246   2.218 -0.028 1 2
CH3CH2CHO Propanal rCH 1.115   1.087 -0.028 3 10
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.317 -0.028 2 3
CH3CHO Acetaldehyde rCH 1.114   1.087 -0.027 1 4
SSO Disulfur monoxide rS=S 1.884   1.857 -0.027 2 3
C6H5OCH3 Anisole rCO 1.399   1.372 -0.027 1 7
C6H6 Fulvene rC=C 1.349 ±0.002 1.321 -0.027 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.010 -0.027 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.748 -0.027 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.088 -0.027 2 6
N(CH3)3 Trimethylamine rCH 1.109   1.083 -0.026 2 8
CH3OCHO methyl formate rCH 1.101   1.076 -0.025 3 8
CH3COCl Acetyl Chloride rCH 1.105   1.080 -0.025 2 5
As4 Arsenic tetramer rAsAs 2.435   2.410 -0.025 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.511 -0.025 1 5
ClFO3 Perchloryl fluoride rFCl 1.598   1.574 -0.024 1 2
CH3ONO Methyl nitrite rCH 1.102   1.078 -0.024 1 4
C8H8 cubane rCH 1.097   1.074 -0.023 1 9
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.067 -0.023 1 3
CH2NH Methanimine rCH 1.103   1.081 -0.022 1 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.270 -0.022 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.068 -0.022 1 2
ClCN chlorocyanogen rC#N 1.161   1.138 -0.022 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.755 -0.022 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.068 -0.022 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.870 -0.022 1 2
S2 Sulfur diatomic rS=S 1.889   1.868 -0.021 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.203 -0.021 1 2
C2H2O2 Ethanedial rCC 1.526   1.505 -0.021 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.334 -0.021 3 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.754 -0.021 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.308 -0.021 1 7
MgO magnesium oxide rMgO 1.749   1.728 -0.021 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.403 -0.021 1 2
CH3CH2CHO Propanal rCH 1.103   1.082 -0.021 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.293 -0.021 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.088 -0.020 1 5
C4H10O Methyl propyl ether rCH 1.107   1.087 -0.020 10 11
SiS silicon monosulfide rSiS 1.929 ±0.000 1.910 -0.020 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.075 -0.020 5 8
HCl+ hydrogen chloride cation rHCl 1.315   1.295 -0.019 1 2
NO+ nitric oxide cation rN=O 1.066   1.047 -0.019 1 2
CH2NN diazomethane rC=N 1.300   1.281 -0.019 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.064 -0.019 5 6
C4H4N2 1,3-Diazine rCH 1.087   1.069 -0.018 1 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.072 -0.018 1 4
C4H4N2 1,3-Diazine rC:N 1.350   1.332 -0.018 3 5
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
CH3CH2CHO Propanal rCH 1.105   1.087 -0.018 2 8
C3H4N2 1H-Pyrazole rCH 1.082   1.065 -0.017 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.637 -0.017 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.487 -0.017 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.320 -0.017 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.488 -0.017 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.496 -0.017 1 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.073 -0.017 1 7
C6H8 1,3-Cyclohexadiene rCH 1.100   1.083 -0.017 5 11
H2CS Thioformaldehyde rC=S 1.611   1.594 -0.017 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.063 -0.017 3 4
P2H4 H2PPH2 rPH 1.417   1.401 -0.016 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.071 -0.016 11 12
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.569 -0.016 1 3
C5H5N Pyridine rC:C 1.400   1.384 -0.016 2 5
C6H5OH phenol rC:C 1.398   1.382 -0.016 1 2
CH3CH2OH Ethanol rCH 1.098   1.082 -0.016 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.074 -0.016 1 3
C3H4N2 1H-Imidazole rCH 1.079   1.063 -0.016 3 4
C3H4N2 1H-Imidazole rCH 1.079   1.063 -0.016 7 8
C2H5F fluoroethane rCH 1.095 ±0.007 1.080 -0.015 1 4
C3H4N2 1H-Imidazole rCH 1.078   1.062 -0.015 5 6
C2H2 Acetylene rC#C 1.203   1.188 -0.015 1 2
OCSe Carbonyl selenide rC=O 1.159   1.144 -0.015 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.965 -0.015 6 8
C4H4N2 1,3-Diazine rCH 1.082   1.067 -0.015 2 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.322 -0.015 3 5
N2 Nitrogen diatomic rN#N 1.098   1.083 -0.015 1 2
C4H6 Cyclobutene rCH 1.083   1.068 -0.015 1 5
C6H12 Cyclohexane rCH 1.101   1.087 -0.015 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.082 -0.015 5 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.004 -0.014 2 6
CH3NHCH3 Dimethylamine rCH 1.098   1.084 -0.014 3 7
LiOH lithium hydroxide rOH 0.969   0.955 -0.014 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.068 -0.014 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.086 -0.014 3 6
CH2 Methylene rCH 1.085   1.071 -0.014 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.076 -0.014 1 4
CH3ONO Methyl nitrite rCH 1.090   1.076 -0.014 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.072 -0.014 3 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.074 -0.014 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.496 -0.014 1 2
C4H10O Ethoxy ethane rCH 1.100   1.086 -0.014 2 6
P2H4 H2PPH2 rPH 1.414   1.400 -0.014 1 4
C5H10 2-Pentene, (Z)- rCC 1.561   1.547 -0.014 1 5
C3H4 cyclopropene rCH 1.072   1.058 -0.014 2 4
CH3NC methyl isocyanide rCH 1.094   1.081 -0.013 1 4
PH phosphorus monohydride rPH 1.422   1.409 -0.013 1 2
C2H5N Aziridine rCH 1.083   1.070 -0.013 3 5
CH3CH2CHO Propanal rCH 1.096   1.083 -0.013 1 5
C4H10O Methyl propyl ether rCH 1.099   1.086 -0.013 1 2
C3H4 cyclopropene rCH 1.088   1.075 -0.013 1 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.484 -0.013 1 2
CH2CO Ketene rCH 1.083   1.070 -0.013 1 4
C4H6 Cyclobutene rCH 1.094   1.081 -0.013 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.082 -0.013 2 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.086 -0.013 2 6
GeF Germanium monofluoride rF-Ge 1.745   1.733 -0.013 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.007 -0.013 1 2
C4H10O Methyl propyl ether rCH 1.093   1.081 -0.012 5 6
C2H2 Acetylene rCH 1.063   1.051 -0.012 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.076 -0.012 5 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.072 -0.012 2 6
CH3CCH propyne rCH 1.096   1.084 -0.012 1 5
CS carbon monosulfide rC#S 1.535   1.523 -0.012 1 2
C4H8 cyclobutane rCH 1.093   1.082 -0.012 1 5
CH3COCH2CH3 2-Butanone rCH 1.095   1.083 -0.012 4 9
C6H6 Fulvene rCH 1.080 ±0.005 1.068 -0.012 5 11
SiHCl3 Trichlorosilane rSiH 1.464   1.452 -0.012 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.083 -0.012 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.088 -0.012 1 11
C3H6 Cyclopropane rCH 1.083   1.072 -0.011 1 4
SSO Disulfur monoxide rS=O 1.456   1.445 -0.011 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.432 -0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.087 -0.011 2 6
C4H8 cyclobutane rCH 1.091   1.080 -0.011 1 6
C2H5N Aziridine rCH 1.084   1.073 -0.011 3 6
C3H8 Propane rCH 1.096   1.085 -0.011 1 4
PF5 Phosphorus pentafluoride rFP 1.577   1.566 -0.011 1 5
CH3COCH2CH3 2-Butanone rCH 1.096   1.085 -0.011 1 7
PO2 Phosphorus dioxide rP=O 1.467   1.456 -0.011 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.082 -0.011 4 10
Br2 Bromine diatomic rBrBr 2.281   2.270 -0.011 1 2
C4H10O Methyl propyl ether rCH 1.094   1.083 -0.011 13 14
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.075 -0.011 3 8
C6H5OH phenol rCH 1.084   1.073 -0.011 2 9
SH Mercapto radical rSH 1.341   1.330 -0.011 1 2
C6H5OH phenol rCH 1.082   1.071 -0.011 4 11
CH3COCH2CH3 2-Butanone rCH 1.091   1.080 -0.011 1 6
CN- cyanide anion rC#N 1.177 ±0.004 1.166 -0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.078 -0.011 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.533 -0.011 3 4
DS Mercapto-d rSD 1.341   1.330 -0.010 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.052 -0.010 4 5
CH3OCHO methyl formate rCH 1.086   1.076 -0.010 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.080 -0.010 2 5
C6H6 Fulvene rCH 1.078 ±0.005 1.068 -0.010 3 9
CH3CCH propyne rCH 1.060   1.050 -0.010 3 4
AlS Aluminum sulfide rAlS 2.029   2.019 -0.010 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.504 -0.009 9 10
F2 Fluorine diatomic rFF 1.412   1.403 -0.009 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.077 -0.009 2 7
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.210 -0.009 1 4
C4H4N2 1,3-Diazine rCH 1.079   1.070 -0.009 3 9
HOBr Hypobromous acid rBrO 1.834   1.825 -0.009 2 3
C3H7SH 1-Propanethiol rCH 1.090   1.081 -0.009 8 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.083 -0.009 1 3
SiH Silylidyne rSiH 1.520   1.511 -0.009 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.464 -0.009 1 3
CH2NN diazomethane rHC 1.075   1.067 -0.008 1 4
C3H6O Propylene oxide rCC 1.513   1.505 -0.008 2 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.599 -0.008 1 2
SiH3Cl chlorosilane rSiH 1.475   1.467 -0.008 1 3
CH2NN diazomethane rN=N 1.139   1.131 -0.008 2 3
C4H10O Ethoxy ethane rCH 1.092   1.084 -0.008 4 10
C2H5F fluoroethane rCH 1.091 ±0.007 1.083 -0.008 2 6
C4H4N2 Succinonitrile rCC 1.561   1.553 -0.008 1 2
C6H12 Cyclohexane rCH 1.093   1.085 -0.008 1 13
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.260 -0.008 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.506 -0.008 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.082 -0.008 9 11
C3H7SH 1-Propanethiol rCH 1.092   1.084 -0.008 5 7
C4H10O Ethoxy ethane rCH 1.090   1.082 -0.008 4 12
NH+ imidogen cation rHN 1.070 ±0.001 1.062 -0.008 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.082 -0.008 2 7
CH2CHCl Ethene, chloro- rCH 1.079   1.071 -0.008 2 5
C5H5N Pyridine rC:C 1.390   1.383 -0.007 3 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.085 -0.007 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.267 -0.007 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.077 -0.007 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.267 -0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.524 -0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.073 -0.007 2 6
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.438 -0.007 7 8
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.935 -0.007 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.085 -0.007 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.082 -0.007 9 10
HSe Selenium monohydride rHSe 1.475 ±0.010 1.468 -0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
C2H3 vinyl rCH 1.085   1.078 -0.007 2 4
C4H10O Methyl propyl ether rCH 1.091   1.084 -0.007 5 8
BN boron nitride rB=N 1.325   1.318 -0.007 1 2
D2 Deuterium diatomic rDD 0.742   0.735 -0.007 1 2
H2 Hydrogen diatomic rHH 0.741   0.735 -0.007 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.425 -0.007 8 10
HD Deuterium hydride rDH 0.741   0.735 -0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.070 -0.007 2 5
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.469 -0.006 3 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.080 -0.006 3 5
AlH+ aluminum monohydride cation rHAl 1.602   1.595 -0.006 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.087 -0.006 3 12
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 5
SiF silicon monofluoride rSiF 1.604   1.598 -0.006 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.160 -0.006 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.079 -0.006 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.076 -0.006 1 3
CH3CHO Acetaldehyde rCH 1.086   1.080 -0.006 2 5
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.085 -0.005 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
CH3CH2OH Ethanol rCH 1.088   1.084 -0.004 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.688 -0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.444 -0.004 1 2
CH4 Methane rCH 1.087 ±0.001 1.083 -0.004 1 2
NH2CONH2 Urea rNH 0.998   0.994 -0.004 4 8
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.547 -0.004 9 12
C6H5OH phenol rCH 1.076   1.072 -0.004 3 10
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.531 -0.004 1 2
BeO beryllium oxide rBe=O 1.331   1.327 -0.004 1 2
C3H4O Cyclopropanone rCC 1.575   1.571 -0.004 3 4
BH Boron monohydride rBH 1.232   1.229 -0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.084 -0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.003 1 3
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.587 -0.003 1 2
BeS beryllium sulfide rBe=S 1.742   1.739 -0.003 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.077 -0.003 1 9
C3H7N Cyclopropylamine rCH 1.080   1.077 -0.003 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.733 -0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.002 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.412 -0.002 1 2
N3 azide radical rNN 1.181   1.179 -0.002 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.757 -0.002 1 2
HClO4 perchloric acid rHO 0.980   0.978 -0.002 3 6
SiH3F monofluorosilane rSiF 1.595   1.593 -0.002 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.185 -0.002 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.083 -0.001 3 9
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.517 -0.001 3 7
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
CH3CH2OH Ethanol rCH 1.086   1.085 -0.001 2 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.217 -0.000 2 5
BS boron sulfide rBS 1.609   1.609 -0.000 1 2
PF phosphorus monofluoride rFP 1.593   1.592 -0.000 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.192 -0.000 2 4
C4H10O Methyl propyl ether rCH 1.086   1.086 -0.000 1 4
BrF3 Bromine trifluoride rFBr 1.721   1.721 -0.000 1 2
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.764 0.000 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.509 0.001 2 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.306 0.001 2 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.129 0.001 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.329 0.001 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.472 0.001 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.414 0.001 1 2
IF Iodine monofluoride rFI 1.910   1.911 0.001 1 2
AlH aluminum monohydride rAlH 1.648   1.650 0.002 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.533 0.002 3 4
HO2 Hydroperoxy radical rOH 0.971   0.973 0.002 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.138 0.002 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.417 0.002 1 2
CCl2O Phosgene rC=O 1.177   1.179 0.003 1 2
C6H5OCH3 Anisole rCO 1.433   1.436 0.003 7 8
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.515 0.003 2 5
O2+ diatomic oxygen cation rOO 1.116   1.120 0.003 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.557 0.003 1 2
PO- phosphorus monoxide anion rOP 1.540   1.544 0.004 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.518 0.004 1 4
C5H8 Cyclopentene rCC 1.518   1.522 0.004 2 4
CH3NO3 Methyl nitrate rNO 1.402   1.406 0.004 1 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.474 0.004 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.368 0.004 8 9
H2Se Hydrogen selenide rHSe 1.460   1.464 0.004 1 2
MgS magnesium sulfide rMgS 2.143   2.147 0.004 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.538 0.004 1 2
SF Monosulfur monofluoride rSF 1.599   1.604 0.004 1 2
ClCN chlorocyanogen rCCl 1.629   1.633 0.004 1 2
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
SO Sulfur monoxide rS=O 1.481   1.486 0.005 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.550 0.005 1 4
CCl2O Phosgene rCCl 1.737   1.741 0.005 2 3
N(CH3)3 Trimethylamine rCH 1.088   1.093 0.005 2 5
C3O2 Carbon suboxide rC=C 1.251   1.256 0.005 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.803 0.005 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.005 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.518 0.006 2 3
C4H4N2 Pyridazine rCH 1.064   1.070 0.006 1 5
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.356 0.006 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.432 0.006 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.026 0.006 1 3
C7H16 heptane rCC 1.534   1.540 0.006 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.040 0.007 1 4
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.522 0.007 4 5
C2H Ethynyl radical rCH 1.047   1.053 0.007 1 3
C2H Ethynyl radical rC#C 1.217   1.223 0.007 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.477 0.007 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.438 0.007 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.178 0.007 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.123 0.007 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.385 0.008 3 9
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.477 0.008 1 2
HNO3 Nitric acid rNO 1.406   1.414 0.008 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.636 0.008 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.932 0.008 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.720 0.008 2 6
CN Cyano radical rC#N 1.172   1.180 0.008 1 2
C4H10O Methyl propyl ether rCC 1.530   1.538 0.008 5 13
ClFO3 Perchloryl fluoride rCl=O 1.400   1.408 0.008 2 3
Cl2 Chlorine diatomic rClCl 1.988   1.996 0.008 1 2
C4H10O Ethoxy ethane rCC 1.517   1.526 0.009 2 4
H2O Water rOH 0.958 ±0.000 0.967 0.009 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.541 0.010 1 2
HOCl hypochlorous acid rClO 1.691   1.700 0.010 1 3
CH3OCHO methyl formate rCO 1.334   1.344 0.010 2 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.476 0.010 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.814 0.010 8 9
CH3ONO Methyl nitrite rN=O 1.182   1.192 0.010 6 7
C3H8O2 Methane, dimethoxy- rCO 1.432   1.442 0.010 4 6
NH Imidogen rNH 1.036   1.046 0.010 1 2
CH3CH2CHO Propanal rCC 1.523   1.533 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.152 0.010 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.541 0.011 1 3
C4H10O Methyl propyl ether rCC 1.516   1.527 0.011 10 13
C5H8 Cyclobutane, methylene- rCC 1.524   1.535 0.011 1 3
C5H8 Spiropentane rCC 1.470   1.481 0.011 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.381 0.011 1 2
CH3ONO Methyl nitrite rNO 1.398   1.409 0.011 2 6
AsH3 Arsine rHAs 1.511 ±0.000 1.522 0.011 1 2
HOBr Hypobromous acid rOH 0.961   0.972 0.011 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.936 0.011 1 4
C3H4N2 1H-Imidazole rCN 1.382   1.394 0.012 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.410 0.012 1 3
C3H6 Cyclopropane rCC 1.501   1.513 0.012 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.541 0.012 7 10
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.339 0.012 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.733 0.013 2 5
C6H5OH phenol rCO 1.364   1.377 0.013 1 7
C6H6 Fulvene rCC 1.476 ±0.008 1.489 0.013 5 6
C4H6O Cyclobutanone rCC 1.556   1.569 0.013 3 5
C3O2 Carbon suboxide rC=O 1.146   1.159 0.013 2 4
BeH beryllium monohydride rBeH 1.343   1.356 0.013 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.329 0.013 1 3
BO boron monoxide rB=O 1.205   1.218 0.014 1 2
HNCO Isocyanic acid rC=O 1.164   1.178 0.014 3 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.889 0.014 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.477 0.014 2 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.762 0.015 1 3
BeF Beryllium monofluoride rBeF 1.361   1.376 0.015 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.515 0.015 1 2
C2 Carbon diatomic rC=C 1.243   1.257 0.015 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.819 0.015 5 8
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.704 0.015 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.076 0.015 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.472 0.015 2 5
C6H6 Fulvene rCC 1.470 ±0.004 1.485 0.015 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.521 0.016 1 2
DO Hydroxyl-d rDO 0.970   0.986 0.016 1 2
C4H6O Cyclobutanone rCC 1.527   1.543 0.016 2 3
OH Hydroxyl radical rOH 0.970   0.986 0.016 1 2
GeH germylidene rHGe 1.588   1.604 0.016 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.532 0.016 10 13
CH2CHCH2CH3 1-Butene rCC 1.493   1.510 0.017 2 3
PCl phosphorus chloride rPCl 2.018   2.034 0.017 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.545 0.017 1 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.432 0.017 3 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.378 0.018 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.422 0.018 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.727 0.018 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.583 0.018 3 4
CH3OCHO methyl formate rCO 1.437   1.455 0.018 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.221 0.019 2 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.953 0.019 1 2
C4H10O Methyl propyl ether rCO 1.413   1.432 0.019 1 9
C5H10 2-Pentene, (Z)- rCH 1.058   1.077 0.019 12 13
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.810 0.020 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.937 0.020 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.511 0.021 8 14
HF Hydrogen fluoride rHF 0.917 ±0.000 0.938 0.021 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.673 0.021 1 2
SCl sulfur monochloride rSCl 1.975   1.997 0.021 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.366 0.021 1 2
BF3 Borane, trifluoro- rBF 1.307   1.328 0.021 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.433 0.022 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.444 0.022 5 14
HI Hydrogen iodide rHI 1.609 ±0.000 1.631 0.022 1 2
MgH magnesium monohydride rMgH 1.730   1.752 0.022 1 2
AlC Aluminum carbide rC=Al 1.955   1.977 0.022 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.531 0.022 2 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.152 0.022 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.573 0.022 3 6
F2O Difluorine monoxide rFO 1.405   1.427 0.022 1 2
C4H6 Cyclobutene rCC 1.517   1.539 0.022 1 3
CH3ONO Methyl nitrite rCO 1.437   1.460 0.023 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.787 0.025 1 3
CCl2 dichloromethylene rCCl 1.711   1.737 0.025 1 2
C4H10O Ethoxy ethane rCO 1.411   1.436 0.025 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.746 0.026 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.443 0.027 1 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.558 0.028 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.958 0.028 2 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.153 0.029 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.043 0.029 1 2
C4H10O Methyl propyl ether rCO 1.408   1.437 0.029 9 10
C5H10 2-Pentene, (E)- rCC 1.484   1.514 0.030 4 11
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.642 0.030 1 3
I2 Iodine diatomic rII 2.665   2.696 0.031 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.379 0.031 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.539 0.032 1 2
O2 Oxygen diatomic rO=O 1.208   1.240 0.032 1 2
C3H3NO Oxazole rCO 1.357   1.390 0.032 1 5
C3H8O2 Methane, dimethoxy- rCO 1.382   1.415 0.033 1 4
LiCl- lithium chloride anion rLiCl 2.180   2.213 0.033 1 2
SiN Silicon nitride rSiN 1.575   1.610 0.035 1 2
CF Fluoromethylidyne rCF 1.276   1.312 0.036 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.303 0.036 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.923 0.036 1 2
PS phosphorus sulfide rP=S 1.900   1.937 0.037 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.358 0.037 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.535 0.038 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.392 0.039 5 10
MgCl magnesium monochloride rMgCl 2.199   2.239 0.039 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.117 0.040 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.428 0.040 1 4
BeCl beryllium chloride rBeCl 1.797   1.837 0.040 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.178 0.043 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.640 0.045 1 2
AlN Aluminum nitride rN#Al 1.786   1.833 0.047 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.212 0.048 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.202 0.048 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.019 0.052 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.312 0.054 1 2
PO Phosphorus monoxide rP=O 1.476   1.532 0.056 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.881 0.060 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.037 0.061 1 2
CCl carbon monochloride rCCl 1.649   1.713 0.064 1 2
OH- hydroxide anion rOH 0.964   1.029 0.065 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.090 0.070 1 2
AlO Aluminum monoxide rAlO 1.618   1.689 0.072 1 2
HO2 Hydroperoxy radical rOO 1.331   1.402 0.072 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.153 0.072 1 2
NF nitrogen fluoride rNF 1.317   1.390 0.073 1 2
B2 Boron diatomic rBB 1.590   1.664 0.074 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.356 0.092 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.689 0.093 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.353 0.110 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.787 0.121 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.747 0.136 1 2
BrO Bromine monoxide rOBr 1.718   1.857 0.140 1 2
Li2 Lithium diatomic rLiLi 2.673   2.816 0.143 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.176 0.174 1 2
CaCl calcium monochloride rClCa 2.437   2.630 0.193 1 2
Cu2 Copper dimer rCuCu 2.220   2.461 0.241 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.282 0.242 1 3
C3H3NO Oxazole rCH 1.075   1.413 0.338 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.432 0.345 1 2
FO Oxygen monofluoride rFO 1.354   2.369 1.015 1 2
502 molecules.