National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B1B95/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.309 -0.770 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.899 -0.152 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.595 -0.150 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.616 -0.108 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.827 -0.098 1 2
CuH Copper monohydride rHCu 1.463   1.366 -0.097 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.433 -0.069 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.424 -0.048 6 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.201 -0.045 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.732 -0.044 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.533 -0.043 11 15
LiOH lithium hydroxide rLiO 1.582   1.539 -0.043 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.527 -0.037 1 2
MgOH magnesium hydroxide rMgO 1.767   1.732 -0.035 1 2
LiO lithium oxide rLiO 1.688   1.656 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
As4 Arsenic tetramer rAsAs 2.435   2.407 -0.028 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.533 -0.027 3 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
C5H9N Pentanenitrile rCC 1.478   1.454 -0.024 4 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
C9H8 Indene rCC 1.415 ±0.170 1.393 -0.022 1 2
MgO magnesium oxide rMgO 1.749   1.728 -0.021 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.515 -0.021 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.484 -0.021 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.021 1 8
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.091 -0.020 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.349 -0.019 1 2
C6H5OCH3 Anisole rCO 1.399   1.380 -0.019 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.543 -0.018 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.360 -0.017 5 7
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.087 -0.017 1 7
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.428 -0.017 7 8
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.759 -0.016 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.094 -0.015 2 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.417 -0.015 8 10
CH3COCl Acetyl Chloride rCH 1.105   1.090 -0.015 2 5
Br2 Bromine diatomic rBrBr 2.281   2.267 -0.014 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.064 -0.014 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.928 -0.014 1 2
As2 Arsenic diatomic rAs#As 2.103   2.089 -0.014 1 2
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.332 -0.013 2 3
C8H8 cubane rCH 1.097   1.084 -0.013 1 9
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.158 -0.012 1 2
C4H4N2 Succinonitrile rCC 1.465   1.453 -0.012 1 3
C3H6O Propylene oxide rCC 1.513   1.501 -0.012 2 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.303 -0.011 1 2
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
HS+ sulfur monohydride cation rHS 1.374   1.364 -0.011 1 2
P2 Phosphorus diatomic rP#P 1.893   1.883 -0.010 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.521 -0.010 1 2
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.081 -0.009 1 4
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.816 -0.009 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.542 -0.009 9 12
C2H Ethynyl radical rC#C 1.217   1.208 -0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.638 -0.008 1 2
C4H4N2 Succinonitrile rCC 1.561   1.553 -0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
C5H5N Pyridine rC:C 1.400   1.392 -0.008 2 5
C3H4N2 1H-Pyrazole rCH 1.083   1.075 -0.008 5 6
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
C4H10O Methyl propyl ether rCH 1.107   1.100 -0.007 10 11
C3H4N2 1H-Pyrazole rCH 1.082   1.075 -0.007 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.080 -0.007 11 12
CH2NN diazomethane rC=N 1.300   1.294 -0.006 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.094 -0.006 5 11
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.081 -0.006 1 7
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
C3H4N2 1H-Pyrazole rCH 1.080   1.074 -0.006 3 4
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.084 -0.006 1 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.006 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.507 -0.006 9 10
CH3NO3 Methyl nitrate rCH 1.095   1.090 -0.005 5 8
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.161 -0.005 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.470 -0.005 1 2
PS phosphorus sulfide rP=S 1.900   1.895 -0.005 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.509 -0.005 3 9
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.708 -0.005 1 4
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.464 -0.005 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.769 -0.005 1 3
C6H5OH phenol rC:C 1.398   1.394 -0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.650 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.504 -0.004 2 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.261 -0.004 1 2
C4H6 Cyclobutene rCH 1.083   1.079 -0.004 1 5
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
C6H12 Cyclohexane rCH 1.101   1.098 -0.003 1 7
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.509 -0.003 2 5
B2H6 Diborane rBH 1.320   1.317 -0.003 1 3
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
CP Carbon monophosphide rC#P 1.562   1.559 -0.003 1 2
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.807 -0.003 1 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.290 -0.002 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.348 -0.002 3 5
SiH3Cl chlorosilane rSiCl 2.051   2.048 -0.002 1 2
C4H6 Cyclobutene rCH 1.094   1.092 -0.002 3 7
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
C4H10O Methyl propyl ether rCH 1.093   1.091 -0.002 5 6
C2H5N Aziridine rCH 1.083   1.081 -0.002 3 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.335 -0.002 1 2
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CH3CH2SH ethanethiol rCH 1.095   1.093 -0.002 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.438 -0.002 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
SiC silicon monocarbide rC-Si 1.722   1.721 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.360 -0.001 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 -0.000 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 -0.000 1 2
C5H8 Cyclopentene rCC 1.518   1.518 -0.000 2 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 -0.000 2 6
C3H8 Propane rCH 1.096   1.096 -0.000 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.098 -0.000 2 6
C6H5OH phenol rCH 1.082   1.082 -0.000 4 11
C2H2 Acetylene rC#C 1.203   1.203 -0.000 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.497 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
C3H4O Cyclopropanone rCC 1.575   1.575 0.000 3 4
P2H4 H2PPH2 rPH 1.417   1.417 0.000 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 0.000 1 5
C4H10O Ethoxy ethane rCH 1.100   1.100 0.000 2 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.930 0.000 1 2
C2H5N Aziridine rCH 1.084   1.084 0.000 3 6
C4H10O Methyl propyl ether rCH 1.094   1.094 0.000 13 14
C4H10O Methyl propyl ether rCH 1.099   1.099 0.000 1 2
ClCN chlorocyanogen rCCl 1.629   1.629 0.000 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 0.000 1 11
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
GeF Germanium monofluoride rF-Ge 1.745   1.746 0.001 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.467 0.001 2 3
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
C3H4O Methylketene rCH 1.083   1.084 0.001 2 5
PF5 Phosphorus pentafluoride rFP 1.577   1.578 0.001 1 5
C4H10O Ethoxy ethane rCH 1.092   1.093 0.001 4 10
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.471 0.001 1 5
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.338 0.001 3 5
CH3CH2SH ethanethiol rCH 1.092   1.093 0.001 1 5
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.597 0.001 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.778 0.001 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.021 0.001 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.471 0.001 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
C5H5N Pyridine rC:C 1.390   1.392 0.002 3 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
C7H16 heptane rCC 1.534   1.536 0.002 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.097 0.002 1 2
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.532 0.002 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
CH3CH2SH ethanethiol rCH 1.090   1.092 0.002 2 7
C4H10O Methyl propyl ether rCH 1.091   1.093 0.002 5 8
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
C6H12 Cyclohexane rCH 1.093   1.096 0.002 1 13
P2H4 H2PPH2 rPH 1.414   1.416 0.002 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.429 0.003 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.036 0.003 1 4
SiN Silicon nitride rSiN 1.575   1.578 0.003 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.083 0.003 2 6
C3H7SH 1-Propanethiol rCH 1.090   1.093 0.003 8 10
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.332 0.003 1 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.003 2 7
CH3I methyl iodide rCH 1.084 ±0.003 1.087 0.003 1 3
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.479 0.004 3 4
SSO Disulfur monoxide rS=S 1.884   1.888 0.004 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
C4H4N2 1,3-Diazine rCH 1.079   1.083 0.004 3 9
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.522 0.004 3 7
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
C4H10O Methyl propyl ether rCC 1.530   1.534 0.004 5 13
D2 Deuterium diatomic rDD 0.742   0.745 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
H2 Hydrogen diatomic rHH 0.741   0.745 0.004 1 2
HD Deuterium hydride rDH 0.741   0.745 0.004 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.928 0.004 1 3
ClCN chlorocyanogen rC#N 1.161   1.165 0.004 2 3
LiOH lithium hydroxide rOH 0.969   0.973 0.004 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.024 0.004 1 3
SiH3Cl chlorosilane rSiH 1.475   1.479 0.005 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.095 0.005 1 3
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
S2 Sulfur diatomic rS=S 1.889   1.894 0.005 1 2
C4H10O Ethoxy ethane rCC 1.517   1.522 0.005 2 4
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.535 0.005 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.536 0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.468 0.005 2 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
HS Mercapto radical rSH 1.341   1.346 0.006 1 2
PN Phosphorus mononitride rP#N 1.491   1.497 0.006 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.550 0.006 3 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.718 0.006 2 6
SiF silicon monofluoride rSiF 1.604   1.610 0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.482 0.006 1 3
AlS Aluminum sulfide rAlS 2.029   2.035 0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.543 0.007 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.511 0.007 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.482 0.007 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.536 0.007 7 10
C6H5OH phenol rCH 1.076   1.083 0.007 3 10
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.932 0.007 1 4
CN Cyano radical rC#N 1.172   1.180 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.598 0.008 1 2
CHONH2 formamide rNH 1.001   1.009 0.008 3 6
C4H10O Methyl propyl ether rCC 1.516   1.524 0.008 10 13
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.283 0.008 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.283 0.008 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.543 0.008 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.988 0.008 6 8
BeS beryllium sulfide rBe=S 1.742   1.750 0.009 1 2
SiH3F monofluorosilane rSiF 1.595   1.603 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
BS boron sulfide rBS 1.609   1.618 0.009 1 2
MgS magnesium sulfide rMgS 2.143   2.152 0.009 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.745 0.009 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.145 0.009 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.088 0.009 1 9
C4H6O Cyclobutanone rCC 1.556   1.565 0.009 3 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.533 0.009 1 3
C3H4O Methylketene rCH 1.083   1.092 0.009 3 6
SCl sulfur monochloride rSCl 1.975   1.985 0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
CHONH2 formamide rNH 1.001   1.011 0.010 3 5
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.230 0.011 1 4
N2 Nitrogen diatomic rN#N 1.098   1.108 0.011 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.731 0.011 2 5
CS carbon monosulfide rC#S 1.535   1.546 0.011 1 2
C3H7N Cyclopropylamine rCH 1.080   1.091 0.011 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.528 0.012 10 13
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
SiH Silylidyne rSiH 1.520   1.532 0.012 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
C4H10O Methyl propyl ether rCH 1.086   1.099 0.013 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.428 0.013 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.518 0.013 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.200 0.013 1 3
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
C5H10 2-Pentene, (Z)- rCC 1.490   1.504 0.014 8 14
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.542 0.014 1 3
C2 Carbon diatomic rC=C 1.243   1.257 0.014 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.341 0.014 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.569 0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.580 0.015 3 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.601 0.015 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.779 0.015 1 3
C5H8 Spiropentane rCC 1.470   1.485 0.015 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.146 0.016 1 2
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.459 0.016 1 2
C3H6 Cyclopropane rCC 1.501   1.517 0.016 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.908 0.016 1 2
H2Se Hydrogen selenide rHSe 1.460   1.476 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
CH2NN diazomethane rN=N 1.139   1.156 0.017 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
C6H5OH phenol rCO 1.364   1.381 0.017 1 7
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.132 0.017 1 2
C6H5OCH3 Anisole rCO 1.433   1.450 0.017 7 8
C4H6 Cyclobutene rCC 1.517   1.534 0.017 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.367 0.017 1 4
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
C4H4N2 Pyridazine rCH 1.064   1.081 0.017 1 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.017 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.388 0.018 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.475 0.018 2 5
PCl5 Phosphorus pentachloride rPCl 2.124   2.142 0.018 1 5
BeF Beryllium monofluoride rBeF 1.361   1.380 0.019 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
CCl2O Phosgene rC=O 1.177   1.196 0.019 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.516 0.019 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.809 0.019 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.696 0.019 1 2
BeH beryllium monohydride rBeH 1.343   1.362 0.020 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.487 0.020 1 2
AlO Aluminum monoxide rAlO 1.618   1.639 0.021 1 2
HClO4 perchloric acid rHO 0.980   1.001 0.021 3 6
C2H5F fluoroethane rCF 1.398 ±0.007 1.419 0.021 1 3
CH2CO Ketene rC=O 1.162   1.183 0.021 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.213 0.021 2 4
PF5 Phosphorus pentafluoride rPF 1.534   1.556 0.022 1 2
AlN Aluminum nitride rN#Al 1.786   1.808 0.022 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.533 0.022 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.634 0.022 1 3
AlH aluminum monohydride rAlH 1.648   1.670 0.022 1 2
HOBr Hypobromous acid rBrO 1.834   1.856 0.022 2 3
C4H6O Cyclobutanone rCC 1.527   1.549 0.022 2 3
BH Boron monohydride rBH 1.232   1.255 0.022 1 2
CCl2O Phosgene rCCl 1.737   1.759 0.023 2 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.664 0.023 1 3
AlC Aluminum carbide rC=Al 1.955   1.978 0.023 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.574 0.023 3 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.151 0.023 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.011 0.023 1 2
PO Phosphorus monoxide rP=O 1.476   1.499 0.024 1 2
SF Monosulfur monofluoride rSF 1.599   1.624 0.024 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.438 0.024 1 2
IF Iodine monofluoride rFI 1.910   1.934 0.025 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
MgH+ magnesium monohydride cation rHMg 1.652   1.677 0.025 1 2
BN boron nitride rB=N 1.325   1.351 0.026 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.912 0.026 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.439 0.026 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.243 0.026 2 5
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.343 0.027 1 3
BeO beryllium oxide rBe=O 1.331   1.358 0.027 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.372 0.027 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.786 0.027 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.693 0.027 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.459 0.028 1 2
HNCO Isocyanic acid rC=O 1.164   1.192 0.028 3 4
BF3 Borane, trifluoro- rBF 1.307   1.336 0.029 1 2
HO2 Hydroperoxy radical rOH 0.971   1.000 0.029 1 3
SSO Disulfur monoxide rS=O 1.456   1.486 0.029 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.639 0.030 1 2
GeH germylidene rHGe 1.588   1.618 0.030 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.445 0.030 3 4
MgOH magnesium hydroxide rOH 0.940   0.971 0.031 1 3
BO boron monoxide rB=O 1.205   1.235 0.031 1 2
CH3OCHO methyl formate rCO 1.334   1.365 0.031 2 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.089 0.031 12 13
F2 Fluorine diatomic rFF 1.412   1.443 0.031 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.751 0.031 1 2
BeCl beryllium monochloride rBeCl 1.797   1.828 0.031 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.168 0.032 1 2
C4H10O Methyl propyl ether rCO 1.413   1.445 0.032 1 9
CH3ONO Methyl nitrite rCO 1.437   1.469 0.032 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.337 0.032 2 4
PF+ phosphorus monofluoride cation rFP 1.500   1.533 0.032 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.640 0.033 1 2
H2O Water rOH 0.958 ±0.000 0.991 0.033 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.382 0.034 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.198 0.034 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.446 0.035 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.574 0.035 1 5
CH3OCHO methyl formate rCO 1.437   1.472 0.035 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.581 0.036 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.190 0.036 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.357 0.036 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.452 0.036 1 5
HOBr Hypobromous acid rOH 0.961   0.997 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.179 0.037 1 3
NH Imidogen rNH 1.036   1.074 0.037 1 2
C3H3NO Oxazole rCO 1.357   1.396 0.038 1 5
C4H10O Propane, 2-methoxy- rCO 1.422   1.461 0.039 5 14
C4H10O Ethoxy ethane rCO 1.411   1.451 0.040 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.802 0.040 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.636 0.041 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.839 0.041 1 4
ClFO3 Perchloryl fluoride rCl=O 1.400   1.442 0.042 2 3
PO- phosphorus monoxide anion rOP 1.540   1.582 0.042 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.222 0.042 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.396 0.043 5 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.550 0.043 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.225 0.043 6 7
OH Hydroxyl radical rOH 0.970   1.013 0.043 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.310 0.043 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.790 0.043 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.764 0.043 1 2
C4H10O Methyl propyl ether rCO 1.408   1.452 0.044 9 10
B2 Boron diatomic rBB 1.590   1.634 0.044 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.642 0.044 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.449 0.045 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.561 0.045 4 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.963 0.045 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.248 0.046 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.963 0.046 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.674 0.046 1 2
SO Sulfur monoxide rS=O 1.481   1.527 0.046 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.651 0.048 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.739 0.050 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.072 0.052 1 2
HOCl hypochlorous acid rClO 1.691   1.744 0.053 1 3
CCl carbon monochloride rCCl 1.649   1.706 0.057 1 2
BrO Bromine monoxide rOBr 1.718   1.776 0.059 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.655 0.059 1 2
CCl2 dichloromethylene rCCl 1.711   1.770 0.059 1 2
F2O Difluorine monoxide rFO 1.405   1.465 0.060 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.029 0.062 1 2
NaLi lithium sodium rLiNa 2.889   2.954 0.065 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.453 0.065 1 4
HO2 Hydroperoxy radical rOO 1.331   1.396 0.066 1 2
Li2 Lithium diatomic rLiLi 2.673   2.739 0.066 1 2
HNO3 Nitric acid rNO 1.406   1.473 0.067 1 2
FO Oxygen monofluoride rFO 1.354   1.421 0.067 1 2
O2+ diatomic oxygen cation rOO 1.116   1.187 0.071 1 2
NF nitrogen fluoride rNF 1.317   1.390 0.073 1 2
CH3ONO Methyl nitrite rNO 1.398   1.471 0.073 2 6
CH3NO3 Methyl nitrate rNO 1.402   1.478 0.076 1 4
O2 Oxygen diatomic rO=O 1.208   1.292 0.085 1 2
OH- hydroxide anion rOH 0.964   1.051 0.087 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.167 0.165 1 2
CaCl calcium monochloride rClCa 2.437   2.613 0.176 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
C3H3NO Oxazole rCH 1.075   1.412 0.337 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.443 0.356 1 2
451 molecules.