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

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at LSDA/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.177 -0.902 1 2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.885 -0.704 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.564 -0.181 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.588 -0.137 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.803 -0.123 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.381 -0.121 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.972 -0.106 1 2
CuH Copper monohydride rHCu 1.463   1.362 -0.100 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.183 -0.081 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.097 -0.075 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.414 -0.058 6 8
C5H10 2-Pentene, (E)- rCC 1.576   1.521 -0.055 11 15
KBr Potassium Bromide rKBr 2.821 ±0.000 2.767 -0.054 1 2
LiOH lithium hydroxide rLiO 1.582   1.528 -0.053 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.725 -0.050 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.516 -0.048 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.313 -0.047 1 2
MgOH magnesium hydroxide rMgO 1.767   1.724 -0.043 1 2
C5H9N Pentanenitrile rCC 1.478   1.440 -0.038 4 6
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.209 -0.037 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.511 -0.035 1 2
MgF Magnesium monofluoride rMgF 1.750   1.715 -0.035 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.095 -0.035 2 7
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.471 -0.034 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.480 -0.034 1 8
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.137 -0.033 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.527 -0.033 3 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.501 -0.029 1 2
C6H5OCH3 Anisole rCO 1.399   1.370 -0.029 1 7
As4 Arsenic tetramer rAsAs 2.435   2.406 -0.029 1 2
Br2 Bromine diatomic rBrBr 2.281   2.253 -0.028 1 2
MgO magnesium oxide rMgO 1.749   1.721 -0.028 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.417 -0.028 7 8
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.914 -0.028 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.405 -0.027 8 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.509 -0.027 1 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.748 -0.026 1 2
C4H4N2 Succinonitrile rCC 1.465   1.440 -0.025 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.481 -0.025 1 2
C2H2O2 Ethanedial rCC 1.526   1.502 -0.024 1 2
C3H6O Propylene oxide rCC 1.513   1.489 -0.024 2 6
LiCl- lithium chloride anion rLiCl 2.180   2.157 -0.023 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.448 -0.023 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.554 -0.023 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.509 -0.022 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.529 -0.022 9 12
C9H8 Indene rCC 1.415 ±0.170 1.394 -0.021 1 2
C4H4N2 Succinonitrile rCC 1.561   1.543 -0.018 1 2
LiO lithium oxide rLiO 1.688   1.671 -0.017 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.361 -0.016 5 7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.492 -0.016 2 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.497 -0.015 2 5
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.454 -0.015 1 2
CH3CH2CHO Propanal rCC 1.509   1.496 -0.013 2 3
C2H2O2 Ethanedial rCH 1.132   1.119 -0.013 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.501 -0.013 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.355 -0.013 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.413 -0.013 1 2
C7H16 heptane rCC 1.534   1.522 -0.012 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.501 -0.012 9 10
C6H8 1,3-Cyclohexadiene rCC 1.466   1.454 -0.012 2 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.303 -0.011 1 2
C7H16 heptane rCH 1.121 ±0.007 1.110 -0.011 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.101 -0.011 1 5
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.334 -0.011 2 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.460 -0.010 1 5
CH2NN diazomethane rC=N 1.300   1.290 -0.010 1 2
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.504 -0.010 3 9
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.106 -0.009 2 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.461 -0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.514 -0.009 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.646 -0.008 1 2
C4H10O Methyl propyl ether rCC 1.530   1.522 -0.008 5 13
C4H10O Ethoxy ethane rCC 1.517   1.509 -0.008 2 4
C5H5N Pyridine rC:C 1.400   1.392 -0.008 2 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.455 -0.008 2 3
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.916 -0.008 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.043 -0.008 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.341 -0.008 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.523 -0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.702 -0.007 1 3
ClCN chlorocyanogen rCCl 1.629   1.622 -0.007 1 2
C3H4O Cyclopropanone rCC 1.575   1.568 -0.007 3 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.523 -0.006 7 10
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.640 -0.006 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.919 -0.006 1 4
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.105 -0.006 3 4
As2 Arsenic diatomic rAs#As 2.103   2.097 -0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.929 -0.005 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.099 -0.005 1 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.772 -0.005 1 4
MgS magnesium sulfide rMgS 2.143   2.138 -0.004 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.105 -0.004 2 8
C4H4N2 1,3-Diazine rC:N 1.350   1.346 -0.004 3 5
CH3COCl Acetyl Chloride rCH 1.105   1.101 -0.004 2 5
C6H5OH phenol rC:C 1.398   1.394 -0.004 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.709 -0.003 2 6
C4H10O Methyl propyl ether rCC 1.516   1.513 -0.003 10 13
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.163 -0.003 1 2
C2H Ethynyl radical rC#C 1.217   1.214 -0.003 1 2
C8H8 cubane rCH 1.097   1.094 -0.003 1 9
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.528 -0.002 1 3
PCl phosphorus chloride rPCl 2.018   2.015 -0.002 1 2
P2+ phosphorus dimer cation rPP 1.986   1.984 -0.002 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.873 -0.002 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.031 -0.002 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.802 -0.002 8 9
C6H6 Fulvene rCC 1.476 ±0.008 1.475 -0.001 5 6
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.773 -0.001 1 3
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.809 -0.001 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.508 -0.001 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.493 -0.000 2 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.720 -0.000 2 5
B2H6 Diborane rBH 1.200   1.200 -0.000 1 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.061 -0.000 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.136 0.000 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.490 0.000 8 14
B2H6 Diborane rBH 1.320   1.320 0.000 1 3
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
C10H8 naphthalene rC:C 1.410   1.410 0.000 2 3
C4H6O Cyclobutanone rCC 1.556   1.556 0.000 3 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.498 0.001 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.021 0.001 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.519 0.001 3 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.525 0.001 1 3
P2 Phosphorus diatomic rP#P 1.893   1.894 0.001 1 2
C5H5N Pyridine rC:C 1.390   1.391 0.001 3 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.356 0.001 3 5
AlN Aluminum nitride rN#Al 1.786   1.788 0.001 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.517 0.001 10 13
C6H6 Fulvene rCC 1.470 ±0.004 1.472 0.002 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.022 0.002 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.339 0.002 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.507 0.002 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.477 0.002 3 4
SiF silicon monofluoride rSiF 1.604   1.607 0.003 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.093 0.003 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.090 0.003 11 12
CP Carbon monophosphide rC#P 1.562   1.565 0.003 1 2
C6H5OH phenol rCO 1.364   1.367 0.003 1 7
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
CH3ONO Methyl nitrite rCH 1.102   1.106 0.004 1 4
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.272 0.004 1 2
AlS Aluminum sulfide rAlS 2.029   2.033 0.004 1 2
SiH3F monofluorosilane rSiF 1.595   1.598 0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.086 0.004 1 2
CH3OCHO methyl formate rCH 1.101   1.105 0.004 3 8
C6H8 1,3-Cyclohexadiene rCH 1.100   1.104 0.004 5 11
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.342 0.005 3 5
CH3CH2OH Ethanol rCH 1.098   1.103 0.005 1 6
PS phosphorus sulfide rP=S 1.900   1.905 0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.085 0.005 3 4
SiN Silicon nitride rSiN 1.575   1.580 0.005 1 2
C6H5OCH3 Anisole rCO 1.433   1.438 0.005 7 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.095 0.005 1 7
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.334 0.005 1 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.375 0.005 1 2
C2H2 Acetylene rC#C 1.203   1.208 0.005 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.042 0.005 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.830 0.005 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.742 0.006 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.093 0.006 1 7
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
CH3CH2CHO Propanal rCH 1.105   1.111 0.006 2 8
C3H4N2 1H-Imidazole rCN 1.382   1.388 0.006 1 5
C3H4N2 1H-Imidazole rCH 1.079   1.085 0.006 3 4
C3H4N2 1H-Imidazole rCN 1.377   1.384 0.006 3 9
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.796 0.006 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.597 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.811 0.007 5 8
C2H5F fluoroethane rCF 1.398 ±0.007 1.405 0.007 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.535 0.007 1 3
C4H10O Methyl propyl ether rCH 1.107   1.114 0.007 10 11
CH2NH Methanimine rCH 1.103   1.110 0.007 1 3
C3H4N2 1H-Imidazole rCH 1.079   1.086 0.007 7 8
C4H6 Cyclobutene rCC 1.517   1.524 0.007 1 3
C4H6 Cyclobutene rCH 1.083   1.090 0.007 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.572 0.007 3 4
CH2 Methylene rCH 1.085   1.092 0.007 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.108 0.008 3 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.094 0.008 3 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.096 0.008 2 3
CH3NO3 Methyl nitrate rCH 1.095   1.103 0.008 5 8
SiS silicon monosulfide rSiS 1.929 ±0.000 1.937 0.008 1 2
CH3ONO Methyl nitrite rCH 1.090   1.098 0.008 1 3
C3H4N2 1H-Imidazole rCH 1.078   1.086 0.008 5 6
CH3CH2CHO Propanal rCH 1.115   1.123 0.008 3 10
CH2PH H2CPH rCH 1.090 ±0.015 1.098 0.008 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.099 0.008 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.139 0.009 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.359 0.009 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.553 0.009 3 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.027 0.009 2 6
C6H12 Cyclohexane rCH 1.101   1.110 0.009 1 7
CH2CO Ketene rCH 1.083   1.092 0.009 1 4
SCl sulfur monochloride rSCl 1.975   1.985 0.009 1 2
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
C4H6 Cyclobutene rCH 1.094   1.103 0.009 3 7
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
C3H4 cyclopropene rCH 1.072   1.081 0.009 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 7
CH3NC methyl isocyanide rCH 1.094   1.104 0.010 1 4
C3H4 cyclopropene rCH 1.088   1.098 0.010 1 6
C2H5N Aziridine rCH 1.083   1.093 0.010 3 5
C5H8 Spiropentane rCC 1.470   1.480 0.010 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
PCl5 Phosphorus pentachloride rPCl 2.124   2.134 0.010 1 5
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.107 0.010 5 6
C4H8 cyclobutane rCH 1.093   1.104 0.010 1 5
CH3CCH propyne rCH 1.096   1.106 0.010 1 5
C4H10O Methyl propyl ether rCH 1.093   1.103 0.010 5 6
SH+ sulfur monohydride cation rHS 1.374   1.385 0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
AlC Aluminum carbide rC=Al 1.955   1.965 0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.124 0.010 1 4
C4H10O Ethoxy ethane rCH 1.092   1.103 0.011 4 10
PF phosphorus monofluoride rFP 1.593   1.603 0.011 1 2
C6H5OH phenol rCH 1.082   1.093 0.011 4 11
SiF4 Silicon tetrafluoride rSiF 1.554   1.565 0.011 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.011 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
C3H8 Propane rCH 1.096   1.107 0.011 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.101 0.011 2 5
BS boron sulfide rBS 1.609   1.621 0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.109 0.011 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.012 4 5
C4H10O Methyl propyl ether rCH 1.091   1.103 0.012 5 8
C4H6 Methylenecyclopropane rCC 1.457   1.469 0.012 2 5
C5H10 2-Pentene, (E)- rCC 1.484   1.496 0.012 4 11
C3H4N2 1H-Imidazole rCN 1.364   1.376 0.012 8 9
C4H10O Methyl propyl ether rCH 1.094   1.106 0.012 13 14
C2H5N Aziridine rCH 1.084   1.096 0.012 3 6
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.107 0.012 2 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
C4H4N2 1,3-Diazine rCH 1.082   1.094 0.012 2 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.104 0.012 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.452 0.012 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.624 0.012 1 3
BeS beryllium sulfide rBe=S 1.742   1.754 0.013 1 2
CN Cyano radical rC#N 1.172   1.184 0.013 1 2
C3H4O Methylketene rCH 1.083   1.096 0.013 2 5
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
C6H5OH phenol rCH 1.084   1.097 0.013 2 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.113 0.013 1 11
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.232 0.013 1 4
ClCN chlorocyanogen rC#N 1.161   1.174 0.013 2 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.103 0.013 1 4
C6H12 Cyclohexane rCH 1.093   1.107 0.013 1 13
CH3NO3 Methyl nitrate rCH 1.088   1.101 0.013 5 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.105 0.013 3 9
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
CH2NN diazomethane rHC 1.075   1.088 0.013 1 4
C5H10 2-Pentene, (Z)- rCH 1.092   1.106 0.014 1 2
BeF Beryllium monofluoride rBeF 1.361   1.375 0.014 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.100 0.014 3 8
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.096 0.014 1 4
PH+ phosphorus monohydride cation rHP 1.435   1.449 0.014 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.778 0.014 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.681 0.014 1 2
C4H10O Methyl propyl ether rCH 1.099   1.113 0.014 1 2
CH3CH2OH Ethanol rCH 1.088   1.102 0.014 1 5
LiOH lithium hydroxide rOH 0.969   0.984 0.014 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.110 0.015 1 4
CH3ONO Methyl nitrite rCO 1.437   1.452 0.015 1 2
CH3OCHO methyl formate rCH 1.086   1.101 0.015 1 5
CH2CHCl Ethene, chloro- rCH 1.079   1.094 0.015 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.360 0.015 1 2
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
AlO Aluminum monoxide rAlO 1.618   1.633 0.015 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.105 0.015 9 11
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.488 0.015 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.106 0.015 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.107 0.015 5 7
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.114 0.015 2 6
C4H10O Ethoxy ethane rCH 1.100   1.115 0.015 2 6
C3H7SH 1-Propanethiol rCH 1.090   1.105 0.015 8 10
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.179 0.016 1 2
BH3 boron trihydride rBH 1.190   1.206 0.016 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.102 0.016 2 7
C4H6O Cyclobutanone rCC 1.527   1.543 0.016 2 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.431 0.016 3 4
S2 Sulfur diatomic rS=S 1.889   1.905 0.016 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.344 0.016 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.105 0.016 9 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.111 0.016 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.308 0.016 1 2
P2H4 H2PPH2 rPH 1.417   1.433 0.016 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.104 0.017 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.102 0.017 2 4
C4H4N2 1,3-Diazine rCH 1.079   1.096 0.017 3 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.017 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.204 0.017 1 3
PN Phosphorus mononitride rP#N 1.491   1.508 0.017 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.106 0.017 1 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.568 0.017 3 6
MgCl magnesium monochloride rMgCl 2.199   2.217 0.018 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.493 0.018 1 2
C4H10O Methyl propyl ether rCO 1.413   1.431 0.018 1 9
P2H4 H2PPH2 rPH 1.414   1.432 0.018 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.450 0.018 4 6
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
C6H5OH phenol rCH 1.076   1.094 0.018 3 10
CN- cyanide anion rC#N 1.177 ±0.004 1.195 0.018 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.483 0.019 1 2
SiH3Cl chlorosilane rSiH 1.475   1.494 0.019 1 3
CCl2O Phosgene rCCl 1.737   1.755 0.019 2 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.554 0.019 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.104 0.020 3 9
CS carbon monosulfide rC#S 1.535   1.555 0.020 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.431 0.020 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.128 0.020 1 5
C3H4O Methylketene rCH 1.083   1.103 0.020 3 6
SSO Disulfur monoxide rS=S 1.884   1.904 0.020 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.186 0.020 2 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.106 0.020 3 5
N2 Nitrogen diatomic rN#N 1.098   1.118 0.020 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.001 0.021 6 8
BeCl beryllium chloride rBeCl 1.797   1.818 0.021 1 2
SiH3F monofluorosilane rSiH 1.476   1.497 0.021 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.337 0.021 1 3
HOBr Hypobromous acid rBrO 1.834   1.855 0.021 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.100 0.021 1 9
IF Iodine monofluoride rFI 1.910   1.931 0.021 1 2
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
SH Mercapto radical rSH 1.341   1.362 0.021 1 2
NH2CONH2 Urea rNH 0.998   1.019 0.022 4 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.438 0.022 1 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.297 0.022 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.297 0.022 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.781 0.022 1 2
CCl2O Phosgene rC=O 1.177   1.199 0.022 1 2
PH phosphorus monohydride rPH 1.422   1.445 0.023 1 2
DS Mercapto-d rSD 1.341   1.363 0.023 1 2
CH2NN diazomethane rN=N 1.139   1.162 0.023 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.438 0.023 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.121 0.023 3 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.609 0.023 1 3
Si2 Silicon diatomic rSiSi 2.246   2.270 0.024 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.743 0.024 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.339 0.024 1 2
OCSe Carbonyl selenide rC=O 1.159   1.183 0.024 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.013 0.025 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.535 0.025 1 2
D2 Deuterium diatomic rDD 0.742   0.767 0.025 1 2
H2 Hydrogen diatomic rHH 0.741   0.767 0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.242 0.025 2 5
HD Deuterium hydride rDH 0.741   0.767 0.025 1 2
C3H7N Cyclopropylamine rCH 1.080   1.105 0.025 1 2
CH2CO Ketene rC=O 1.162   1.187 0.025 2 3
N3 azide radical rNN 1.181   1.207 0.026 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.702 0.026 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.026 1 2
BF3 Borane, trifluoro- rBF 1.307   1.333 0.026 1 2
NO+ nitric oxide cation rN=O 1.066   1.091 0.026 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.917 0.026 1 2
C4H10O Ethoxy ethane rCO 1.411   1.437 0.026 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.218 0.026 2 4
H2Se Hydrogen selenide rHSe 1.460   1.486 0.026 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.470 0.027 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.353 0.027 1 2
C4H10O Methyl propyl ether rCH 1.086   1.113 0.027 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.142 0.027 1 2
SiH Silylidyne rSiH 1.520   1.547 0.027 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.120 0.027 1 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.376 0.028 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.476 0.028 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.028 1 3
NaLi lithium sodium rLiNa 2.889   2.917 0.028 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.157 0.028 1 2
CH3OCHO methyl formate rCO 1.437   1.466 0.029 1 2
CH3CH2OH Ethanol rCH 1.086   1.115 0.029 2 8
C4H4N2 Pyridazine rCH 1.064   1.093 0.029 1 5
C4H10O Propane, 2-methoxy- rCO 1.422   1.451 0.029 5 14
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
BN boron nitride rB=N 1.325   1.356 0.031 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.535 0.031 1 2
F2 Fluorine diatomic rFF 1.412   1.443 0.031 1 2
C4H10O Methyl propyl ether rCO 1.408   1.439 0.031 9 10
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.352 0.031 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.385 0.032 5 10
CH3OCHO methyl formate rCO 1.334   1.366 0.032 2 3
HNCO Isocyanic acid rC=O 1.164   1.196 0.032 3 4
AsH3 Arsine rHAs 1.511 ±0.000 1.543 0.032 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.464 0.033 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.500 0.034 1 2
BeO beryllium oxide rBe=O 1.331   1.365 0.034 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.122 0.034 2 5
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.449 0.035 1 2
BO boron monoxide rB=O 1.205   1.240 0.035 1 2
MgH magnesium monohydride rMgH 1.730   1.765 0.036 1 2
HClO4 perchloric acid rHO 0.980   1.016 0.036 3 6
PO Phosphorus monoxide rP=O 1.476   1.512 0.036 1 2
C3H3NO Oxazole rCO 1.357   1.394 0.036 1 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.057 0.037 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.534 0.037 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.678 0.037 1 3
GeH germylidene rHGe 1.588   1.625 0.037 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.343 0.038 2 4
HO2 Hydroperoxy radical rOH 0.971   1.008 0.038 1 3
AlH aluminum monohydride rAlH 1.648   1.686 0.038 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.690 0.038 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.462 0.038 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.451 0.038 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.539 0.039 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.801 0.039 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.305 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.584 0.039 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.574 0.040 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.838 0.040 1 4
AlH+ aluminum monohydride cation rHAl 1.602   1.642 0.040 1 2
SSO Disulfur monoxide rS=O 1.456   1.496 0.040 1 2
MgOH magnesium hydroxide rOH 0.940   0.981 0.041 1 3
BrO Bromine monoxide rOBr 1.718   1.759 0.042 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.285 0.042 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
C3O2 Carbon suboxide rC=O 1.146   1.189 0.043 2 4
BH Boron monohydride rBH 1.232   1.275 0.043 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.651 0.044 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.640 0.044 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.426 0.044 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.551 0.044 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.198 0.044 1 2
CF Fluoromethylidyne rCF 1.276   1.321 0.045 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.673 0.045 1 2
H2O Water rOH 0.958 ±0.000 1.003 0.045 1 2
CH Methylidyne rCH 1.120   1.165 0.045 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.189 0.047 1 3
CCl carbon monochloride rCCl 1.649   1.696 0.047 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.249 0.047 2 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.563 0.047 4 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.014 0.047 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.230 0.048 6 7
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.797 0.050 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.648 0.050 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.451 0.051 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.646 0.051 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.772 0.051 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.691 0.051 1 2
PO- phosphorus monoxide anion rOP 1.540   1.592 0.052 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.122 0.052 1 2
HOBr Hypobromous acid rOH 0.961   1.013 0.052 1 2
HOCl hypochlorous acid rClO 1.691   1.743 0.052 1 3
NO3 Nitrogen trioxide rNO 1.238   1.290 0.052 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.743 0.054 1 2
HO2 Hydroperoxy radical rOO 1.331   1.385 0.054 1 2
SO Sulfur monoxide rS=O 1.481   1.536 0.055 1 2
NH Imidogen rNH 1.036   1.092 0.056 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.460 0.056 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.974 0.057 1 2
DO Hydroxyl-d rDO 0.970   1.027 0.057 1 2
OH Hydroxyl radical rOH 0.970   1.027 0.057 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.974 0.058 1 2
FO Oxygen monofluoride rFO 1.354   1.414 0.060 1 2
CCl2 dichloromethylene rCCl 1.711   1.772 0.060 1 2
F2O Difluorine monoxide rFO 1.405   1.466 0.061 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.451 0.063 1 4
NF nitrogen fluoride rNF 1.317   1.382 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.677 0.066 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.084 0.070 1 2
HNO3 Nitric acid rNO 1.406   1.480 0.074 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.341 0.083 1 2
O2+ diatomic oxygen cation rOO 1.116   1.206 0.090 1 2
O2 Oxygen diatomic rO=O 1.208   1.302 0.094 1 2
CH3ONO Methyl nitrite rNO 1.398   1.495 0.097 2 6
CH3NO3 Methyl nitrate rNO 1.402   1.499 0.097 1 4
OH- hydroxide anion rOH 0.964   1.061 0.097 1 2
CaCl calcium monochloride rClCa 2.437   2.579 0.142 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.169 0.167 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.254 0.173 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.243 0.203 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.262 0.211 1 2
C3H3NO Oxazole rCH 1.075   1.406 0.331 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.431 0.344 1 2
493 molecules.