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 M06-2X/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.076 -0.143 1 2
Na2 Sodium diatomic rNaNa 3.079   2.948 -0.131 1 2
Si2 Silicon diatomic rSiSi 2.246   2.151 -0.095 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.396 -0.076 6 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.362 -0.070 8 10
CuF Copper monofluoride rCuF 1.745 ±0.000 1.686 -0.059 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.329 -0.053 1 5
C3H4N2 1H-Imidazole rCN 1.377   1.325 -0.052 3 9
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.509 -0.051 3 5
NaLi lithium sodium rLiNa 2.889   2.838 -0.051 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.877 -0.049 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.465 -0.049 1 8
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.503 -0.048 9 12
C5H10 2-Pentene, (E)- rCC 1.576   1.531 -0.045 11 15
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.201 -0.045 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.471 -0.044 4 5
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
C6H5OCH3 Anisole rCO 1.399   1.356 -0.043 1 7
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.465 -0.040 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.497 -0.039 1 5
C3H4N2 1H-Pyrazole rCH 1.083   1.044 -0.039 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.043 -0.039 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.737 -0.039 1 2
F2 Fluorine diatomic rFF 1.412   1.374 -0.038 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.043 -0.037 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.051 -0.036 11 12
CH3ONO Methyl nitrite rNO 1.398   1.365 -0.033 2 6
As4 Arsenic tetramer rAsAs 2.435   2.402 -0.033 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.332 -0.032 8 9
C3H4N2 1H-Imidazole rCH 1.079   1.047 -0.032 3 4
C3H4N2 1H-Imidazole rCH 1.079   1.047 -0.032 7 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.347 -0.030 5 7
C5H10 2-Pentene, (Z)- rCH 1.058   1.028 -0.030 12 13
C5H10 2-Pentene, (Z)- rCC 1.490   1.461 -0.029 8 14
C3H4N2 1H-Imidazole rCH 1.078   1.049 -0.029 5 6
C5H9N Pentanenitrile rCC 1.478   1.450 -0.028 4 6
CuH Copper monohydride rHCu 1.463   1.435 -0.028 1 2
HNO3 Nitric acid rNO 1.406   1.378 -0.028 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.534 -0.027 1 5
C6H5OCH3 Anisole rCO 1.433   1.407 -0.026 7 8
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.476 -0.026 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.506 -0.024 1 2
F2O Difluorine monoxide rFO 1.405   1.381 -0.024 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.346 -0.022 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.329 -0.021 3 5
C4H4N2 Succinonitrile rCC 1.561   1.540 -0.021 1 2
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.159 -0.021 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.381 -0.021 1 4
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
N2O3 Dinitrogen trioxide rN=O 1.217   1.198 -0.019 2 5
HO2 Hydroperoxy radical rOO 1.331   1.311 -0.019 1 2
P2+ phosphorus dimer cation rPP 1.986   1.967 -0.019 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.478 -0.019 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.490 -0.018 2 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.352 -0.018 1 2
SH+ sulfur monohydride cation rHS 1.374   1.358 -0.016 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.382 -0.016 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.424 -0.016 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.334 -0.016 1 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.516 -0.015 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.549 -0.015 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.090 -0.015 2 5
MgO magnesium oxide rMgO 1.749   1.734 -0.015 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.094 -0.015 2 8
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.315 -0.014 1 7
LiOH lithium hydroxide rOH 0.969   0.955 -0.014 1 3
PH+ phosphorus monohydride cation rHP 1.435   1.422 -0.014 1 2
BeO beryllium oxide rBe=O 1.331   1.318 -0.013 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.332 -0.013 2 3
C3H4O Cyclopropanone rCC 1.575   1.562 -0.013 3 4
C5H12O Butane, 1-methoxy- rCO 1.415   1.403 -0.012 3 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.333 -0.012 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.208 -0.011 1 4
BN boron nitride rB=N 1.325   1.314 -0.011 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.681 -0.011 1 2
CP Carbon monophosphide rC#P 1.562   1.551 -0.011 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
C4H10O Methyl propyl ether rCO 1.413   1.402 -0.011 1 9
P2 Phosphorus diatomic rP#P 1.893   1.883 -0.011 1 2
O2+ diatomic oxygen cation rOO 1.116   1.106 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.338 -0.010 1 2
PN Phosphorus mononitride rP#N 1.491   1.480 -0.010 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.932 -0.010 1 2
O2 Oxygen diatomic rO=O 1.208   1.197 -0.010 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.521 -0.010 3 4
KF Potassium Fluoride rKF 2.171 ±0.000 2.162 -0.010 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.466 -0.009 3 4
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
BH+ boron monohydride cation rHB 1.215   1.206 -0.009 1 2
CN Cyano radical rC#N 1.172   1.163 -0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.471 -0.009 1 2
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.816 -0.009 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.402 -0.009 1 2
C5H5N Pyridine rC:C 1.400   1.391 -0.009 2 5
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.043 -0.008 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.878 -0.008 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.437 -0.008 7 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.538 -0.008 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
CH3OCHO methyl formate rCO 1.437   1.429 -0.008 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.306 -0.008 1 2
NF nitrogen fluoride rNF 1.317   1.309 -0.008 1 2
CH3ONO Methyl nitrite rCO 1.437   1.429 -0.008 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.347 -0.008 3 5
SiN Silicon nitride rSiN 1.575   1.568 -0.008 1 2
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
CH3CH(NH2)COOH Alanine rCC 1.544   1.537 -0.007 3 4
C4H4N2 1,3-Diazine rCH 1.087   1.080 -0.007 1 7
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.669 -0.007 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.159 -0.007 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.505 -0.007 2 5
C7H16 heptane rCC 1.534   1.527 -0.007 1 2
C5H8 Cyclopentene rCC 1.518   1.511 -0.007 2 4
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.071 -0.007 1 2
N3 azide radical rNN 1.181   1.174 -0.007 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.262 -0.007 1 2
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.558 -0.007 3 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.089 -0.006 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
C6H5OH phenol rC:C 1.398   1.392 -0.006 1 2
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.382 -0.006 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.518 -0.006 1 3
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
NO Nitric oxide rN=O 1.154 ±0.000 1.148 -0.006 1 2
MgF Magnesium monofluoride rMgF 1.750   1.744 -0.006 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.718 -0.006 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.523 -0.006 7 10
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.196 -0.006 2 4
OCSe Carbonyl selenide rC=Se 1.709   1.704 -0.005 1 3
OCSe Carbonyl selenide rC=O 1.159   1.154 -0.005 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.087 -0.005 1 2
D2 Deuterium diatomic rDD 0.742   0.737 -0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
H2 Hydrogen diatomic rHH 0.741   0.737 -0.005 1 2
HD Deuterium hydride rDH 0.741   0.737 -0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.183 -0.004 1 3
H2CS Thioformaldehyde rC=S 1.611   1.606 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
C4H10O Methyl propyl ether rCH 1.107   1.103 -0.004 10 11
ClCN chlorocyanogen rC#N 1.161   1.156 -0.004 2 3
C4H10O Methyl propyl ether rCC 1.530   1.526 -0.004 5 13
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.078 -0.004 2 8
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.511 -0.003 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
C4H10O Ethoxy ethane rCO 1.411   1.408 -0.003 1 2
C4H6 Cyclobutene rCC 1.517   1.514 -0.003 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.113 -0.002 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.034 -0.002 1 2
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
CH3COCH2CH3 2-Butanone rCH 1.095   1.093 -0.002 4 9
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
CH3OCHO methyl formate rCH 1.101   1.099 -0.002 3 8
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.095 -0.002 5 6
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.605 -0.002 1 2
CH2NN diazomethane rN=N 1.139   1.137 -0.002 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.314 -0.002 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
NO+ nitric oxide cation rN=O 1.066   1.064 -0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.017 -0.001 2 6
C4H10O Ethoxy ethane rCC 1.517   1.516 -0.001 2 4
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
BeS beryllium sulfide rBe=S 1.742   1.740 -0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
BO boron monoxide rB=O 1.205   1.204 -0.001 1 2
P2H4 H2PPH2 rPH 1.417   1.416 -0.001 1 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.291 -0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.095 -0.001 1 7
C2H2 Acetylene rC#C 1.203   1.202 -0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
CH3COCH2CH3 2-Butanone rCH 1.091   1.090 -0.001 1 6
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.773 -0.001 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.337 -0.000 1 2
CCl2O Phosgene rC=O 1.177   1.176 -0.000 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.093 -0.000 4 10
C4H10O Methyl propyl ether rCH 1.093   1.093 -0.000 5 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.337 -0.000 3 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 -0.000 1 2
C4H6O Cyclobutanone rCC 1.556   1.556 -0.000 3 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 -0.000 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 -0.000 1 11
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.528 -0.000 1 3
CF Fluoromethylidyne rCF 1.276   1.276 -0.000 1 2
HClO4 perchloric acid rHO 0.980   0.980 0.000 3 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 0.000 1 4
C3H6 Cyclopropane rCC 1.501   1.501 0.000 1 2
C4H10O Methyl propyl ether rCO 1.408   1.408 0.000 9 10
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.810 0.000 1 3
C3H8 Propane rCH 1.096   1.096 0.000 1 4
PS phosphorus sulfide rP=S 1.900   1.900 0.000 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.597 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
C4H6 Cyclobutene rCH 1.094   1.095 0.001 3 7
C6H6 Fulvene rCC 1.476 ±0.008 1.477 0.001 5 6
SiHCl3 Trichlorosilane rSiH 1.464   1.465 0.001 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.071 0.001 1 2
CS carbon monosulfide rC#S 1.535   1.536 0.001 1 2
SiH3Cl chlorosilane rSiH 1.475   1.476 0.001 1 3
BS boron sulfide rBS 1.609   1.610 0.001 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.485 0.001 4 11
C4H4N2 1,3-Diazine rCH 1.079   1.080 0.001 3 9
N2 Nitrogen diatomic rN#N 1.098   1.099 0.001 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
CH3OCHO methyl formate rCO 1.334   1.335 0.001 2 3
HOBr Hypobromous acid rBrO 1.834   1.835 0.001 2 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.791 0.001 1 3
P2H4 H2PPH2 rPH 1.414   1.415 0.001 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.172 0.001 1 2
C3H4O Methylketene rCH 1.083   1.084 0.001 2 5
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.776 0.001 1 2
C4H10O Ethoxy ethane rCH 1.092   1.093 0.001 4 10
C4H10O Methyl propyl ether rCH 1.099   1.101 0.002 1 2
AlO Aluminum monoxide rAlO 1.618   1.619 0.002 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
C3H6O Propylene oxide rCC 1.513   1.515 0.002 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.184 0.002 6 7
N2O3 Dinitrogen trioxide rN=O 1.142   1.144 0.002 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.511 0.002 1 2
C4H10O Methyl propyl ether rCH 1.094   1.096 0.002 13 14
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.002 1 2
C6H5OH phenol rCO 1.364   1.366 0.002 1 7
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
CN- cyanide anion rC#N 1.177 ±0.004 1.179 0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.478 0.002 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.499 0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 8
C4H10O Methyl propyl ether rCC 1.516   1.518 0.002 10 13
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
C4H4N2 Succinonitrile rCC 1.465   1.467 0.002 1 3
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
C6H12 Cyclohexane rCH 1.093   1.096 0.002 1 13
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.087 0.003 2 6
C4H10O Methyl propyl ether rCH 1.091   1.094 0.003 5 8
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.003 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.427 0.003 1 2
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.364 0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.584 0.003 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
CHBr3 bromoform rCBr 1.924 ±0.005 1.927 0.003 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
C4H10O Ethoxy ethane rCH 1.090   1.093 0.003 4 12
C4H6 Cyclobutene rCH 1.083   1.086 0.003 1 5
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.739 0.003 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.649 0.003 1 2
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.093 0.003 9 11
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
AlS Aluminum sulfide rAlS 2.029   2.032 0.003 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.132 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
PH phosphorus monohydride rPH 1.422   1.426 0.003 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.083 0.003 5 11
SiS silicon monosulfide rSiS 1.929 ±0.000 1.933 0.004 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
SiH+ silicon monohydride cation rHSi 1.504   1.508 0.004 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.656 0.004 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
HNCO Isocyanic acid rC=O 1.164   1.168 0.004 3 4
C2H2 Acetylene rCH 1.063   1.067 0.004 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.093 0.004 9 10
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.357 0.004 5 10
C6H8 1,3-Cyclohexadiene rCC 1.466   1.470 0.004 2 3
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
SeO Selenium monoxide rSeO 1.639 ±0.001 1.644 0.004 1 2
LiO lithium oxide rLiO 1.688   1.692 0.004 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.539 0.004 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.555 0.004 3 6
C3H3NO Oxazole rCO 1.357   1.362 0.004 1 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.475 0.004 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.091 0.004 2 7
CH3CH2Cl Ethyl chloride rCH 1.090   1.095 0.004 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.475 0.005 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.271 0.005 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.083 0.005 3 9
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.659 0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.331 0.005 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.717 0.005 2 6
HOCl hypochlorous acid rClO 1.691   1.696 0.005 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.764 0.005 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.333 0.005 2 6
SH Mercapto radical rSH 1.341   1.346 0.005 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.449 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
CH2CHCl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
CH3COCH2CH3 2-Butanone rCH 1.093   1.099 0.006 3 12
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
CH Methylidyne rCH 1.120   1.126 0.006 1 2
BeF Beryllium monofluoride rBeF 1.361   1.367 0.006 1 2
DS Mercapto-d rSD 1.341   1.346 0.006 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.086 0.006 2 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.524 0.006 3 7
Br2 Bromine diatomic rBrBr 2.281   2.287 0.006 1 2
C4H6O Cyclobutanone rCC 1.527   1.533 0.006 2 3
CHONH2 formamide rNH 1.001   1.007 0.006 3 6
SiH Silylidyne rSiH 1.520   1.526 0.006 1 2
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
HSe Selenium monohydride rHSe 1.475 ±0.010 1.481 0.006 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.264 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
BF3 Borane, trifluoro- rBF 1.307   1.314 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.173 0.007 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.094 0.007 1 2
CH3CCH propyne rCH 1.060   1.067 0.007 3 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.007 4 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.770 0.007 1 3
C5H5N Pyridine rC:C 1.390   1.397 0.007 3 5
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.480 0.007 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.513 0.008 1 2
H2O Water rOH 0.958 ±0.000 0.966 0.008 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.942 0.008 1 2
NH Imidogen rNH 1.036   1.044 0.008 1 2
BH Boron monohydride rBH 1.232   1.240 0.008 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.471 0.008 2 3
PO Phosphorus monoxide rP=O 1.476   1.484 0.008 1 2
MgS magnesium sulfide rMgS 2.143   2.151 0.008 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.520 0.008 2 3
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.283 0.008 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.008 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.283 0.008 1 2
HO2 Hydroperoxy radical rOH 0.971   0.979 0.008 1 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.728 0.008 2 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.478 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.009 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.586 0.009 1 5
AlC Aluminum carbide rC=Al 1.955   1.964 0.009 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.466 0.009 2 5
PO2 Phosphorus dioxide rP=O 1.467   1.475 0.009 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.637 0.009 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.807 0.009 1 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.095 0.009 3 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
CHONH2 formamide rNH 1.001   1.010 0.009 3 5
C3H7SH 1-Propanethiol rCH 1.090   1.099 0.009 8 10
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
DO Hydroxyl-d rDO 0.970   0.979 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
SF Monosulfur monofluoride rSF 1.599   1.609 0.009 1 2
OH Hydroxyl radical rOH 0.970   0.979 0.009 1 2
SSO Disulfur monoxide rS=S 1.884   1.894 0.009 2 3
C3H4O Methylketene rCH 1.083   1.092 0.009 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.813 0.009 8 9
C10H8 naphthalene rC:C 1.410   1.420 0.010 2 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.275 0.010 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.755 0.010 1 2
HOBr Hypobromous acid rOH 0.961   0.971 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.090 0.011 1 9
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.886 0.011 1 2
SiH3F monofluorosilane rSiF 1.595   1.606 0.011 1 2
CCl2O Phosgene rCCl 1.737   1.748 0.011 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
SSO Disulfur monoxide rS=O 1.456   1.468 0.012 1 2
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.733 0.012 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.929 0.012 1 2
BeH beryllium monohydride rBeH 1.343   1.355 0.012 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.360 0.012 1 2
ClCN chlorocyanogen rCCl 1.629   1.641 0.012 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.428 0.012 1 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.929 0.013 1 2
PF phosphorus monofluoride rFP 1.593   1.605 0.013 1 2
SiF silicon monofluoride rSiF 1.604   1.617 0.013 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.654 0.013 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.905 0.013 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.834 0.014 1 2
NH2CONH2 Urea rNH 0.998   1.011 0.014 4 8
HF+ hydrogen fluoride cation rHF 1.014   1.028 0.014 1 2
AlH aluminum monohydride rAlH 1.648   1.662 0.014 1 2
S2 Sulfur diatomic rS=S 1.889   1.903 0.014 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.319 0.014 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.521 0.014 1 2
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
C4H10O Methyl propyl ether rCH 1.086   1.101 0.015 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.464 0.015 1 2
C3O2 Carbon suboxide rC=O 1.146   1.161 0.015 2 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.525 0.016 2 3
BeCl beryllium chloride rBeCl 1.797   1.814 0.017 1 2
AlN Aluminum nitride rN#Al 1.786   1.803 0.017 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.602 0.017 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.017 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.619 0.017 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.607 0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.821 0.017 5 8
GeH germylidene rHGe 1.588   1.605 0.017 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.571 0.017 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.018 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.154 0.018 1 2
OH- hydroxide anion rOH 0.964   0.982 0.018 1 2
SO Sulfur monoxide rS=O 1.481   1.500 0.019 1 2
CCl2 dichloromethylene rCCl 1.711   1.730 0.019 1 2
H2Se Hydrogen selenide rHSe 1.460   1.479 0.019 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.441 0.019 5 14
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.535 0.019 10 13
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
SiHCl3 Trichlorosilane rSiCl 2.020   2.040 0.020 1 3
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.434 0.020 1 2
BrO Bromine monoxide rOBr 1.718   1.738 0.021 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.783 0.021 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.434 0.021 1 2
MgH magnesium monohydride rMgH 1.730   1.751 0.021 1 2
C4H4N2 Pyridazine rCH 1.064   1.085 0.021 1 5
PO- phosphorus monoxide anion rOP 1.540   1.561 0.021 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.042 0.022 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.556 0.022 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.742 0.022 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.537 0.023 3 9
MgOH magnesium hydroxide rOH 0.940   0.963 0.023 1 3
PCl phosphorus chloride rPCl 2.018   2.041 0.023 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.147 0.023 1 5
AsH3 Arsine rHAs 1.511 ±0.000 1.535 0.024 1 2
SCl sulfur monochloride rSCl 1.975   1.999 0.024 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.086 0.025 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.013 0.025 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.620 0.025 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.526 0.026 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.957 0.027 2 3
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
CCl carbon monochloride rCCl 1.649   1.677 0.027 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.459 0.028 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.573 0.028 1 4
B2 Boron diatomic rBB 1.590   1.619 0.029 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.776 0.029 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.159 0.029 1 2
MgCl magnesium monochloride rMgCl 2.199   2.230 0.031 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.052 0.031 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.629 0.031 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.432 0.032 2 3
KH Potassium hydride rHK 2.243 ±0.001 2.276 0.033 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.198 0.034 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.646 0.034 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.724 0.035 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.646 0.035 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.705 0.038 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.444 0.040 1 4
Li2 Lithium diatomic rLiLi 2.673   2.721 0.048 1 2
MgOH magnesium hydroxide rMgO 1.767   1.816 0.049 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.031 0.064 1 2
NO3 Nitrogen trioxide rNO 1.238   1.322 0.085 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.062 0.086 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.187 0.106 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.619 0.106 9 10
CaCl calcium monochloride rClCa 2.437   2.551 0.114 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.120 0.118 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.272 0.232 1 3
C3H3NO Oxazole rCH 1.075   1.387 0.312 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.403 0.316 1 2
492 molecules.