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 MP2/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.440 -0.639 1 2
LiO lithium oxide rLiO 1.688   1.561 -0.127 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.621 -0.124 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.941 -0.111 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.986 -0.092 1 2
PS phosphorus sulfide rP=S 1.900   1.820 -0.080 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.850 -0.076 1 2
CuH Copper monohydride rHCu 1.463   1.389 -0.073 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.088 -0.042 2 7
LiOH lithium hydroxide rLiO 1.582   1.542 -0.039 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.466 -0.036 1 2
SiN Silicon nitride rSiN 1.575   1.541 -0.034 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.531 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
MgOH magnesium hydroxide rMgO 1.767   1.736 -0.031 1 2
MgO magnesium oxide rMgO 1.749   1.718 -0.031 1 2
CN Cyano radical rC#N 1.172   1.141 -0.031 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.442 -0.030 6 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.217 -0.029 1 2
C2H Ethynyl radical rC#C 1.217   1.187 -0.029 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.550 -0.026 11 15
ScH Scandium monohydride rHSc 1.775 ±0.000 1.749 -0.026 1 2
MgF Magnesium monofluoride rMgF 1.750   1.725 -0.025 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
CP Carbon monophosphide rC#P 1.562   1.541 -0.021 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
HS+ sulfur monohydride cation rHS 1.374   1.355 -0.019 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.092 -0.019 3 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.478 -0.019 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.528 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.137 -0.017 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.099 -0.016 2 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.758 -0.016 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.091 -0.013 1 7
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.548 -0.012 3 5
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.283 -0.009 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.359 -0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.471 -0.009 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
AlS Aluminum sulfide rAlS 2.029   2.021 -0.008 1 2
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.530 -0.006 1 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.648 -0.006 1 2
P2H4 H2PPH2 rPH 1.417   1.411 -0.006 1 3
C4H10O Methyl propyl ether rCH 1.107   1.101 -0.006 10 11
KF Potassium Fluoride rKF 2.171 ±0.000 2.165 -0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
SiH+ silicon monohydride cation rHSi 1.504   1.499 -0.005 1 2
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
C9H8 Indene rCC 1.415 ±0.170 1.410 -0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.078 -0.005 5 6
SiC silicon monocarbide rC-Si 1.722   1.717 -0.004 1 2
P2H4 H2PPH2 rPH 1.414   1.410 -0.004 1 4
C5H9N Pentanenitrile rCC 1.478   1.474 -0.004 4 6
C4H5NO 3-Methylisoxazole rCC 1.514   1.509 -0.004 1 8
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.557 -0.004 1 5
C6H8 1,3-Cyclohexadiene rCH 1.100   1.096 -0.004 5 11
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.502 -0.003 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.084 -0.003 11 12
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.058 -0.003 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.047 -0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
C3H4N2 1H-Pyrazole rCH 1.082   1.079 -0.003 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
PCl5 Phosphorus pentachloride rPCl 2.020   2.017 -0.003 1 2
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.095 -0.002 5 6
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.644 -0.002 1 2
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
PH phosphorus monohydride rPH 1.422   1.421 -0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
C4H10O Methyl propyl ether rCH 1.093   1.092 -0.001 5 6
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
CH3COCH2CH3 2-Butanone rCH 1.095   1.094 -0.001 4 9
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 -0.000 2 6
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.130 -0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 -0.000 2 6
SiH Silylidyne rSiH 1.520   1.520 -0.000 1 2
CH3CCH propyne rCH 1.096   1.096 -0.000 1 5
D2 Deuterium diatomic rDD 0.742   0.741 -0.000 1 2
C3H6 Cyclopropane rCH 1.083   1.083 -0.000 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.345 -0.000 2 3
CH3CH2SH ethanethiol rCH 1.095   1.095 -0.000 1 4
H2 Hydrogen diatomic rHH 0.741   0.741 -0.000 1 2
HD Deuterium hydride rDH 0.741   0.741 -0.000 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.096 0.000 1 7
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.033 0.000 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 0.000 1 5
C4H10O Methyl propyl ether rCH 1.099   1.099 0.000 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.093 0.000 4 10
C4H10O Ethoxy ethane rCH 1.100   1.100 0.000 2 6
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.378 0.001 5 7
GeF Germanium monofluoride rF-Ge 1.745   1.746 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C2H5N Aziridine rCH 1.084   1.085 0.001 3 6
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.001 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
C3H6O Propylene oxide rCC 1.513   1.514 0.001 2 6
C4H10O Methyl propyl ether rCH 1.094   1.095 0.001 13 14
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.775 0.001 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
SiH3Cl chlorosilane rSiH 1.475   1.476 0.001 1 3
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.350 0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.092 0.001 1 6
DS Mercapto-d rSD 1.341   1.342 0.002 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.097 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
SiH3F monofluorosilane rSiH 1.476   1.478 0.002 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.533 0.002 1 2
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
CH3CH2SH ethanethiol rCH 1.092   1.094 0.002 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.090 0.002 5 6
SiHCl3 Trichlorosilane rSiCl 2.020   2.022 0.002 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
Br2 Bromine diatomic rBrBr 2.281   2.284 0.003 1 2
C4H10O Ethoxy ethane rCH 1.092   1.095 0.003 4 10
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.448 0.003 7 8
C4H10O Ethoxy ethane rCH 1.090   1.093 0.003 4 12
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.089 0.003 3 8
SiHCl3 Trichlorosilane rSiH 1.464   1.467 0.003 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
CH3CH2SH ethanethiol rCH 1.090   1.093 0.003 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.083 0.003 5 11
Si2 Silicon diatomic rSiSi 2.246   2.249 0.003 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.003 4 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.317 0.003 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.477 0.004 1 3
C4H10O Methyl propyl ether rCH 1.091   1.095 0.004 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
C3H7SH 1-Propanethiol rCH 1.090   1.094 0.004 8 10
C6H5OCH3 Anisole rCO 1.399   1.403 0.004 1 7
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
C6H5OH phenol rCH 1.082   1.086 0.004 4 11
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.279 0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.004 1 2
C6H12 Cyclohexane rCH 1.093   1.098 0.004 1 13
SiS silicon monosulfide rSiS 1.929 ±0.000 1.934 0.005 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
CH3I methyl iodide rCH 1.084 ±0.003 1.089 0.005 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
C6H5OH phenol rCH 1.084   1.089 0.005 2 9
SiF silicon monofluoride rSiF 1.604   1.609 0.005 1 2
C4H4N2 Succinonitrile rCC 1.561   1.566 0.005 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.556 0.005 9 12
CH2CHCl Ethene, chloro- rCH 1.079   1.084 0.005 2 5
C6H6 Fulvene rCH 1.078 ±0.005 1.083 0.005 3 9
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.438 0.006 8 10
CH3COCH2CH3 2-Butanone rCH 1.093   1.099 0.006 3 12
C5H5N Pyridine rC:C 1.400   1.406 0.006 2 5
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
HSe Selenium monohydride rHSe 1.475 ±0.010 1.481 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.006 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
C4H4N2 1,3-Diazine rCH 1.079   1.085 0.006 3 9
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
As4 Arsenic tetramer rAsAs 2.435   2.441 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.006 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.817 0.007 1 3
C6H5OH phenol rC:C 1.398   1.405 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
CH3COCl Acetyl Chloride rCC 1.506   1.513 0.007 1 2
PCl phosphorus chloride rPCl 2.018   2.025 0.007 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.784 0.007 1 4
C4H4N2 Succinonitrile rCC 1.465   1.472 0.007 1 3
LiOH lithium hydroxide rOH 0.969   0.976 0.007 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
AlH aluminum monohydride rAlH 1.648   1.656 0.008 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.538 0.008 1 2
BN boron nitride rB=N 1.325   1.333 0.008 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.544 0.009 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.600 0.010 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.485 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.523 0.010 9 10
PF5 Phosphorus pentafluoride rFP 1.577   1.587 0.010 1 5
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.518 0.010 2 6
C3H8O2 1,3-Propanediol rOH 0.980   0.991 0.011 6 8
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.181 0.011 1 2
C3H7N Cyclopropylamine rCH 1.080   1.091 0.011 1 2
C6H5OH phenol rCH 1.076   1.087 0.011 3 10
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.525 0.011 1 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.366 0.011 3 5
SiH3F monofluorosilane rSiF 1.595   1.606 0.011 1 2
H2CS Thioformaldehyde rC=S 1.611   1.622 0.011 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.011 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.012 1 9
BS boron sulfide rBS 1.609   1.622 0.012 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.488 0.013 3 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.350 0.013 1 2
BH Boron monohydride rBH 1.232   1.245 0.013 1 2
MgS magnesium sulfide rMgS 2.143   2.155 0.013 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.544 0.013 3 4
C4H10O Methyl propyl ether rCH 1.086   1.099 0.013 1 4
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.350 0.013 3 5
C5H5N Pyridine rC:C 1.390   1.404 0.014 3 5
NH2CONH2 Urea rNH 0.998   1.012 0.014 4 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.528 0.014 3 9
HBr hydrogen bromide rHBr 1.414 ±0.000 1.429 0.015 1 2
C2H Ethynyl radical rCH 1.047   1.061 0.015 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.527 0.015 2 5
CH3CH2CHO Propanal rCC 1.509   1.524 0.015 2 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.559 0.015 3 4
H2Se Hydrogen selenide rHSe 1.460   1.475 0.015 1 2
C7H16 heptane rCC 1.534   1.549 0.015 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.376 0.016 1 2
CH Methylidyne rCH 1.120   1.136 0.016 1 2
C5H8 Cyclopentene rCC 1.518   1.534 0.016 2 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.752 0.016 1 2
PF phosphorus monofluoride rFP 1.593   1.609 0.016 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.140 0.016 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.534 0.016 3 7
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.612 0.016 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.488 0.017 1 5
SCl sulfur monochloride rSCl 1.975   1.993 0.017 1 2
S2 Sulfur diatomic rS=S 1.889   1.907 0.018 1 2
C4H10O Methyl propyl ether rCC 1.530   1.548 0.018 5 13
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.154 0.018 1 2
AlC Aluminum carbide rC=Al 1.955   1.973 0.018 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.727 0.018 1 3
C4H10O Ethoxy ethane rCC 1.517   1.535 0.018 2 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.893 0.018 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.488 0.018 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.549 0.018 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.484 0.018 2 3
N(CH3)3 Trimethylamine rCH 1.088   1.106 0.018 2 5
SiF4 Silicon tetrafluoride rSiF 1.554   1.573 0.019 1 2
ClCN chlorocyanogen rCCl 1.629   1.648 0.019 1 2
C2H2 Acetylene rC#C 1.203   1.222 0.019 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.548 0.019 7 10
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.346 0.019 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.783 0.020 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.732 0.020 2 6
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.370 0.020 3 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.556 0.020 1 2
C4H10O Methyl propyl ether rCC 1.516   1.536 0.020 10 13
CH3CH2CHO Propanal rCC 1.523   1.544 0.021 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.825 0.021 8 9
AsH3 Arsine rHAs 1.511 ±0.000 1.532 0.021 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.484 0.021 2 3
CH2NN diazomethane rN=N 1.139   1.160 0.021 2 3
C4H4N2 Pyridazine rCH 1.064   1.085 0.021 1 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.551 0.021 1 3
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.490 0.021 1 2
BeH beryllium monohydride rBeH 1.343   1.364 0.022 1 2
SSO Disulfur monoxide rS=S 1.884   1.906 0.022 2 3
CH3COCH2CH3 2-Butanone rCC 1.512   1.534 0.022 2 3
CS carbon monosulfide rC#S 1.535   1.557 0.022 1 2
BeF Beryllium monofluoride rBeF 1.361   1.383 0.022 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.947 0.023 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.466 0.023 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.736 0.023 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.189 0.023 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.744 0.024 2 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.495 0.024 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.353 0.024 1 7
MgCl magnesium monochloride rMgCl 2.199   2.223 0.024 1 2
MgH magnesium monohydride rMgH 1.730   1.754 0.024 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.828 0.024 5 8
HClO4 perchloric acid rHO 0.980   1.005 0.025 3 6
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
GeH germylidene rHGe 1.588   1.613 0.025 1 2
C4H6O Cyclobutanone rCC 1.556   1.581 0.025 3 5
NH Imidogen rNH 1.036   1.062 0.026 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.560 0.026 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.718 0.026 1 2
C5H8 Spiropentane rCC 1.470   1.496 0.026 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.502 0.026 5 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.550 0.026 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.542 0.026 10 13
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.520 0.027 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.532 0.027 1 2
P2 Phosphorus diatomic rP#P 1.893   1.920 0.027 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.497 0.027 1 3
HO2 Hydroperoxy radical rOH 0.971   0.998 0.027 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.747 0.027 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.817 0.027 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.214 0.027 1 3
BeS beryllium sulfide rBe=S 1.742   1.769 0.028 1 2
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
C3H4O Cyclopropanone rCC 1.575   1.603 0.028 3 4
C2 Carbon diatomic rC=C 1.243   1.271 0.029 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.614 0.029 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.694 0.029 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.443 0.029 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.557 0.029 1 3
C3H6 Cyclopropane rCC 1.501   1.530 0.029 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.539 0.030 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.380 0.030 1 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.855 0.030 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.965 0.031 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
H2O Water rOH 0.958 ±0.000 0.989 0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.522 0.032 8 14
C4H6 Methylenecyclopropane rCC 1.457   1.489 0.032 2 5
ClCN chlorocyanogen rC#N 1.161   1.192 0.032 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.924 0.033 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.499 0.033 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.530 0.033 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.091 0.033 12 13
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.199 0.033 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.252 0.033 1 4
BeCl beryllium monochloride rBeCl 1.797   1.830 0.033 1 2
MgOH magnesium hydroxide rOH 0.940   0.973 0.033 1 3
MgH+ magnesium monohydride cation rHMg 1.652   1.685 0.033 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.599 0.034 3 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.404 0.034 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.465 0.034 1 2
CCl2O Phosgene rC=O 1.177   1.211 0.035 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.535 0.035 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.448 0.035 1 2
OCSe Carbonyl selenide rC=O 1.159   1.194 0.035 1 2
BO boron monoxide rB=O 1.205   1.240 0.035 1 2
CH2CO Ketene rC=O 1.162   1.198 0.036 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.434 0.036 1 3
HI Hydrogen iodide rHI 1.609 ±0.000 1.645 0.036 1 2
CH2NN diazomethane rC=N 1.300   1.336 0.036 1 2
C4H6 Cyclobutene rCC 1.517   1.553 0.036 1 3
DO Hydroxyl-d rDO 0.970   1.006 0.036 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.587 0.036 3 6
OH Hydroxyl radical rOH 0.970   1.006 0.036 1 2
BF3 Borane, trifluoro- rBF 1.307   1.345 0.038 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.366 0.038 2 6
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.583 0.038 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.215 0.038 1 2
C6H5OCH3 Anisole rCO 1.433   1.473 0.040 7 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.232 0.040 2 4
IF Iodine monofluoride rFI 1.910   1.950 0.040 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.524 0.040 4 11
CCl2O Phosgene rCCl 1.737   1.777 0.041 2 3
C6H5OH phenol rCO 1.364   1.405 0.041 1 7
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.357 0.041 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.959 0.042 1 2
AlN Aluminum nitride rN#Al 1.786   1.829 0.042 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.959 0.042 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.801 0.042 1 2
HNCO Isocyanic acid rC=O 1.164   1.206 0.042 3 4
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.582 0.043 1 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.388 0.043 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.171 0.043 1 2
HOBr Hypobromous acid rOH 0.961   1.004 0.043 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.553 0.043 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.790 0.043 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.655 0.044 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.720 0.044 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.444 0.044 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.806 0.044 1 3
C4H6O Cyclobutanone rCC 1.527   1.572 0.045 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.931 0.045 1 2
I2 Iodine diatomic rII 2.665   2.711 0.045 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.313 0.046 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.479 0.047 4 6
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.453 0.049 1 4
CH3OCHO methyl formate rCO 1.334   1.385 0.051 2 3
F2 Fluorine diatomic rFF 1.412   1.463 0.051 1 2
N2 Nitrogen diatomic rN#N 1.098   1.149 0.051 1 2
HOBr Hypobromous acid rBrO 1.834   1.885 0.051 2 3
BrF3 Bromine trifluoride rFBr 1.721   1.772 0.051 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.693 0.052 1 3
AlO Aluminum monoxide rAlO 1.618   1.670 0.052 1 2
CH3ONO Methyl nitrite rCO 1.437   1.489 0.052 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.467 0.052 3 4
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.373 0.053 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.983 0.053 2 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.401 0.053 1 2
CCl2 dichloromethylene rCCl 1.711   1.765 0.054 1 2
C4H10O Methyl propyl ether rCO 1.413   1.467 0.054 1 9
CF Fluoromethylidyne rCF 1.276   1.331 0.054 1 2
CH3OCHO methyl formate rCO 1.437   1.492 0.055 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.467 0.056 1 2
As2 Arsenic diatomic rAs#As 2.103   2.159 0.056 1 2
PO Phosphorus monoxide rP=O 1.476   1.532 0.056 1 2
C3O2 Carbon suboxide rC=O 1.146   1.203 0.057 2 4
C3H3NO Oxazole rCO 1.357   1.414 0.057 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.652 0.057 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.497 0.057 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.480 0.058 5 14
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.364 0.059 2 4
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.324 0.059 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.749 0.060 1 2
C4H10O Ethoxy ethane rCO 1.411   1.471 0.060 1 2
SF Monosulfur monofluoride rSF 1.599   1.660 0.060 1 2
PN Phosphorus mononitride rP#N 1.491   1.552 0.061 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.278 0.061 2 5
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.690 0.061 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.478 0.062 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.569 0.062 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.199 0.063 1 2
C4H10O Methyl propyl ether rCO 1.408   1.472 0.064 9 10
CCl carbon monochloride rCCl 1.649   1.713 0.064 1 2
PO- phosphorus monoxide anion rOP 1.540   1.604 0.064 1 2
SSO Disulfur monoxide rS=O 1.456   1.521 0.065 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.662 0.066 1 2
SO Sulfur monoxide rS=O 1.481   1.547 0.066 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.675 0.068 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.089 0.068 1 2
BrO Bromine monoxide rOBr 1.718   1.786 0.068 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.451 0.069 1 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.668 0.070 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.423 0.070 5 10
SO+ sulfur monoxide cation rO=S 1.424   1.494 0.070 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.538 0.071 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.251 0.071 1 3
BeO beryllium oxide rBe=O 1.331   1.404 0.073 1 2
NO+ nitric oxide cation rN=O 1.066   1.140 0.074 1 2
HO2 Hydroperoxy radical rOO 1.331   1.405 0.075 1 2
HOCl hypochlorous acid rClO 1.691   1.766 0.075 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.680 0.077 1 3
NF nitrogen fluoride rNF 1.317   1.394 0.077 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.877 0.079 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.286 0.084 2 4
OH- hydroxide anion rOH 0.964   1.049 0.085 1 2
CH3ONO Methyl nitrite rNO 1.398   1.484 0.086 2 6
KBr Potassium Bromide rKBr 2.821 ±0.000 2.908 0.087 1 2
F2O Difluorine monoxide rFO 1.405   1.494 0.089 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.274 0.092 6 7
CH2O2 Dioxirane rCO 1.388 ±0.004 1.481 0.093 1 4
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.074 0.098 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.614 0.098 4 5
HNO3 Nitric acid rNO 1.406   1.504 0.098 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.503 0.101 1 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.244 0.102 1 3
Li2 Lithium diatomic rLiLi 2.673   2.794 0.121 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.367 0.125 1 2
FO Oxygen monofluoride rFO 1.354   1.526 0.171 1 2
O2 Oxygen diatomic rO=O 1.208   1.392 0.184 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.188 0.186 1 2
CaCl calcium monochloride rClCa 2.437   2.632 0.195 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.876 0.209 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.257 0.217 1 3
C3H3NO Oxazole rCH 1.075   1.430 0.355 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.467 0.380 1 2
489 molecules.