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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP3=FULL/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.090 -0.440 5 13
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.527 -0.277 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.529 -0.275 8 9
B2 Boron diatomic rBB 1.590   1.443 -0.147 1 2
SiC silicon monocarbide rCSi 1.722   1.636 -0.086 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.999 -0.078 1 2
PS phosphorus sulfide rP=S 1.900   1.830 -0.070 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.111 -0.069 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.525 -0.051 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.080 -0.050 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.512 -0.048 3 5
C4H6 Methylenecyclopropane rCC 1.457   1.414 -0.043 2 5
CH3NO3 Methyl nitrate rNO 1.402   1.359 -0.043 1 4
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.203 -0.043 1 2
CH3ONO Methyl nitrite rNO 1.398   1.356 -0.042 2 6
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.085 -0.041 3 7
C2H Ethynyl radical rC#C 1.217   1.177 -0.039 1 2
C4H10O Ethoxy ethane rCH 1.100   1.062 -0.038 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.500 -0.036 1 5
C6H5OCH3 Anisole rCO 1.399   1.363 -0.036 1 7
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.432 -0.035 1 2
C2H2O2 Ethanedial rCH 1.132   1.098 -0.034 1 3
CN Cyano radical rC#N 1.172   1.138 -0.033 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.981 -0.033 1 2
SiN Silicon nitride rSiN 1.575   1.542 -0.033 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.084 -0.032 1 2
NH2F monofluoroamine rNF 1.433   1.402 -0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.531 -0.030 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.746 -0.030 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.486 -0.030 4 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.083 -0.029 1 5
C4H10O Ethoxy ethane rCH 1.092   1.065 -0.027 4 10
C7H16 heptane rCH 1.121 ±0.007 1.094 -0.027 1 8
C5H6 Propellane rCC 1.596 ±0.005 1.569 -0.027 2 5
LiO lithium oxide rLiO 1.688   1.662 -0.026 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.447 -0.026 1 3
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.086 -0.025 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
NS+ nitrogen sulfide cation rNS 1.440   1.415 -0.025 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.448 -0.024 6 8
BH+ boron monohydride cation rBH 1.215   1.191 -0.023 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.511 -0.023 1 2
C4H4N2 Succinonitrile rCC 1.561   1.538 -0.023 1 2
C4H10O Ethoxy ethane rCH 1.090   1.067 -0.023 4 12
C4H8O2 Ethyl acetate rCH 1.105   1.083 -0.022 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.088 -0.021 2 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.493 -0.021 3 9
HSe Selenium monohydride rSeH 1.475 ±0.010 1.454 -0.021 1 2
HS+ sulfur monohydride cation rSH 1.374   1.353 -0.021 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.959 -0.021 6 8
CH3COCl Acetyl Chloride rCH 1.105   1.084 -0.021 2 5
C6H5OCH3 Anisole rCO 1.433   1.412 -0.021 7 8
CH2NN diazomethane rCH 1.075   1.055 -0.020 1 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.084 -0.020 1 7
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.532 -0.019 9 12
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
C4H5NO 3-Methylisoxazole rCC 1.514   1.495 -0.018 1 8
D2 Deuterium diatomic rDD 0.742   0.724 -0.018 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.462 -0.018 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.350 -0.018 1 2
HD Deuterium hydride rDH 0.741   0.724 -0.018 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.081 -0.018 1 6
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.675 -0.017 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.659 -0.017 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.635 -0.017 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.501 -0.017 3 7
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.496 -0.017 9 10
NH3BF3 Amminetrifluoroboron rBN 1.673   1.657 -0.016 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.515 -0.016 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.416 -0.016 4 6
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
N2O3 Dinitrogen trioxide rN=O 1.217   1.201 -0.016 2 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.481 -0.016 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.103 -0.016 1 3
C2H2 Acetylene rC#C 1.203   1.187 -0.016 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.490 -0.016 1 5
HeH+ Helium hydride cation rHHe 0.790   0.774 -0.015 1 2
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
B2H6 Diborane rBH 1.320   1.305 -0.015 1 3
H2Se Hydrogen selenide rSeH 1.460   1.445 -0.015 1 2
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
CH2NN diazomethane rC=N 1.300   1.286 -0.014 1 2
Si2 Silicon diatomic rSiSi 2.246   2.232 -0.014 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.461 -0.014 3 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.912 -0.014 1 2
CH3CH2CHO Propanal rCH 1.115   1.102 -0.013 3 10
BeO beryllium oxide rBe=O 1.331   1.318 -0.013 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.141 -0.013 1 2
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
CH3CHO Acetaldehyde rCH 1.114   1.101 -0.013 1 4
HNO3 Nitric acid rNO 1.406   1.393 -0.013 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.083 -0.012 5 8
C2H3Cl Ethene, chloro- rCH 1.090   1.078 -0.012 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.080 -0.012 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.332 -0.012 2 3
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
C4H4N2 1,3-Diazine rC:N 1.350   1.338 -0.012 3 5
HCl+ hydrogen chloride cation rHCl 1.315   1.303 -0.012 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.513 -0.012 1 2
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.317 -0.012 1 4
P2H4 Diphosphine rPH 1.417   1.406 -0.011 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.698 -0.011 1 3
CH3CH2OH Ethanol rCH 1.098   1.088 -0.010 1 6
BN boron nitride rB=N 1.325   1.315 -0.010 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.494 -0.010 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.081 -0.010 3 9
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.685 -0.010 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.082 -0.010 2 7
CH2 Methylene rCH 1.085   1.075 -0.010 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.501 -0.010 1 2
P2H4 Diphosphine rPH 1.414   1.404 -0.010 1 4
HClO4 perchloric acid rOH 0.980   0.970 -0.010 3 6
SiHCl3 Trichlorosilane rSiH 1.464   1.454 -0.010 1 2
CH4 Methane rCH 1.087 ±0.001 1.077 -0.010 1 2
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.091 -0.009 3 6
CH3COCH2CH3 2-Butanone rCC 1.531   1.522 -0.009 3 4
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
HClO4 perchloric acid rOCl 1.641 ±0.002 1.632 -0.009 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.078 -0.009 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.089 -0.009 3 7
CH3NC methyl isocyanide rCH 1.094   1.085 -0.009 1 4
SiH3F monofluorosilane rSiH 1.476   1.467 -0.009 1 3
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
OCSe Carbonyl selenide rC=O 1.159   1.150 -0.009 1 2
BH Boron monohydride rBH 1.232   1.224 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.009 1 2
F2O Difluorine monoxide rFO 1.405   1.397 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
CH3OCHO methyl formate rCH 1.101   1.093 -0.008 3 8
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.008 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.471 -0.008 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.390 -0.008 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.094 -0.008 1 6
CH2CO Ketene rCH 1.083   1.074 -0.008 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.083 -0.008 1 2
CS carbon monosulfide rC#S 1.535   1.527 -0.008 1 2
C6H12 Cyclohexane rCH 1.101   1.093 -0.008 1 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.080 -0.008 2 3
CH3COCl Acetyl Chloride rCC 1.506   1.498 -0.008 1 2
SiH3Cl chlorosilane rSiH 1.475   1.467 -0.008 1 3
GeH germylidene rGeH 1.588   1.580 -0.008 1 2
CH3ONO Methyl nitrite rCH 1.090   1.082 -0.008 1 3
C3H4N2 1H-Pyrazole rCH 1.083   1.075 -0.008 5 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.008 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.545 -0.008 1 2
C5H9N Pentanenitrile rCC 1.478   1.470 -0.008 4 6
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.452 -0.008 1 2
CH3NO nitrosomethane rCH 1.094   1.086 -0.008 1 4
C10H8 Azulene rC:C 1.414   1.407 -0.008 7 9
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.005 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.008 2 6
CH3CHS Thioacetaldehyde rCH 1.098   1.091 -0.007 2 6
C3H4N2 1H-Pyrazole rCH 1.082   1.075 -0.007 1 2
F2 Fluorine diatomic rFF 1.412   1.405 -0.007 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.088 -0.007 4 9
PN Phosphorus mononitride rP#N 1.491   1.484 -0.007 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.442 -0.007 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.537 -0.007 3 4
C3H4N2 1H-Pyrazole rCH 1.080   1.073 -0.007 3 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.088 -0.007 2 6
NH+ imidogen cation rNH 1.070 ±0.001 1.063 -0.007 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.090 -0.006 1 7
P2 Phosphorus diatomic rP#P 1.893   1.887 -0.006 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.364 -0.006 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.082 -0.006 5 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.094 -0.006 1 11
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
H2 Hydrogen diatomic rHH 0.741   0.735 -0.006 1 2
C5H8 Cyclopentene rCC 1.518   1.512 -0.006 2 4
CH3COCH2CH3 2-Butanone rCH 1.093   1.087 -0.006 4 10
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.085 -0.006 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.093 -0.006 1 6
BCl boron monochloride rBCl 1.719 ±0.000 1.714 -0.006 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.502 -0.006 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.084 -0.006 9 11
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.416 -0.006 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.076 -0.006 2 5
BH3 boron trihydride rBH 1.190   1.184 -0.006 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.506 -0.006 2 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.525 -0.005 1 3
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.531 -0.005 1 2
C2 Carbon diatomic rC=C 1.243   1.237 -0.005 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.383 -0.005 1 4
C4H8 cyclobutane rCH 1.093   1.088 -0.005 1 5
C4H6 Cyclobutene rCH 1.094   1.089 -0.005 3 7
CH3OCHO methyl formate rCO 1.437   1.432 -0.005 1 2
N3 azide radical rNN 1.181   1.176 -0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.087 -0.005 4 11
CH Methylidyne rCH 1.120   1.115 -0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.084 -0.005 9 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.344 -0.005 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.270 -0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.270 -0.005 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.095 -0.005 3 8
C3H4O Methylketene rCH 1.083   1.078 -0.005 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.407 -0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.095 -0.004 2 6
HS Mercapto radical rSH 1.341   1.337 -0.004 1 2
BeS beryllium sulfide rBe=S 1.742   1.737 -0.004 1 2
C7H16 heptane rCC 1.534   1.530 -0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.078 -0.004 1 4
C4H6 Cyclobutene rCH 1.083   1.079 -0.004 1 5
CH3NO nitrosomethane rCH 1.092   1.088 -0.004 1 5
PH phosphorus monohydride rPH 1.422   1.418 -0.004 1 2
DS Mercapto-d rSD 1.341   1.337 -0.004 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.786 -0.004 1 3
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.052 -0.004 6 7
BeH beryllium monohydride rBeH 1.343   1.339 -0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.092 -0.004 1 5
C2H5N Aziridine rCH 1.083   1.080 -0.003 3 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.261 -0.003 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.511 -0.003 1 4
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
HS- mercapto anion rSH 1.343   1.340 -0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
CH3OCHO methyl formate rCH 1.086   1.083 -0.003 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.512 -0.003 5 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.926 -0.003 1 2
SiH2F2 difluorosilane rSiH 1.462   1.459 -0.003 1 4
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
C10H8 Azulene rCH 1.084   1.081 -0.003 4 14
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.089 -0.003 3 9
C3H3NO Oxazole rCH 1.075 ±0.001 1.072 -0.003 4 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.072 -0.003 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.087 -0.003 2 7
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.644 -0.003 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.088 -0.003 2 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.355 -0.003 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.089 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.086 -0.003 1 4
C2H5N Aziridine rCH 1.084   1.081 -0.003 3 6
BS boron sulfide rBS 1.609   1.607 -0.002 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.071 -0.002 5 8
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.343 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.413 -0.002 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.093 -0.002 1 2
C10H8 Azulene rCH 1.080   1.077 -0.002 9 17
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
C6H12 Cyclohexane rCH 1.093   1.091 -0.002 1 13
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.090 -0.002 1 3
HO2 Hydroperoxy radical rOO 1.331   1.329 -0.002 1 2
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.207 -0.002 1 6
C6H6 Fulvene rCH 1.080 ±0.005 1.078 -0.002 5 11
N2O3 Dinitrogen trioxide rN=O 1.202   1.200 -0.002 2 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.348 -0.002 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.424 -0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.563 -0.002 3 4
BO boron monoxide rB=O 1.205   1.203 -0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.085 -0.002 2 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.522 -0.002 1 3
CH3ONO Methyl nitrite rCO 1.437   1.435 -0.002 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
FO Oxygen monofluoride rFO 1.354   1.353 -0.001 1 2
ClCN chlorocyanogen rC#N 1.161   1.159 -0.001 2 3
AlH aluminum monohydride rAlH 1.648   1.647 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
OH- hydroxide anion rOH 0.964   0.963 -0.001 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.089 -0.001 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.001 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.186 -0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.085 -0.001 1 5
HO2 Hydroperoxy radical rOH 0.971   0.970 -0.001 1 3
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.444 -0.001 7 8
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.326 -0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.096 -0.001 5 6
OH Hydroxyl radical rOH 0.970   0.969 -0.001 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.369 -0.001 1 5
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.268 -0.001 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.078 -0.001 2 5
CH3COCH2CH3 2-Butanone rCH 1.093   1.093 0.000 3 12
C4H10O Propane, 2-methoxy- rCO 1.422   1.422 0.000 5 14
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.089 0.000 4 10
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.510 0.000 2 3
C6H6 Fulvene rCH 1.078 ±0.005 1.078 0.000 3 9
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.076 0.000 1 3
AlH+ aluminum monohydride cation rAlH 1.602   1.602 0.000 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.080 0.000 2 6
NH Imidogen rNH 1.036   1.036 0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 0.000 4 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.314 0.000 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.764 0.000 1 3
BeCl beryllium monochloride rBeCl 1.797   1.797 0.000 1 2
C2H3 vinyl rCH 1.085   1.085 0.000 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.085 0.000 2 4
CH3CH2OH Ethanol rCH 1.088   1.088 0.000 1 5
CHONH2 formamide rNH 1.001   1.002 0.001 3 6
AlS Aluminum sulfide rAlS 2.029   2.030 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.088 0.001 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.697 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.089 0.001 4 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.330 0.001 1 2
C10H8 Azulene rC:C 1.398   1.399 0.001 1 3
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
C4H6O Cyclobutanone rCC 1.556   1.557 0.001 3 5
C4H6 Cyclobutene rCC 1.517   1.518 0.001 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.406 0.001 2 9
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.079 0.001 3 8
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.552 0.001 3 6
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C10H8 Azulene rCH 1.081   1.083 0.001 1 11
CH3OCHO methyl formate rCO 1.334   1.335 0.001 2 3
C10H8 Azulene rCH 1.083   1.084 0.001 5 15
CHClCCl2 Trichloroethylene rCCl 1.720   1.722 0.002 2 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.255 0.002 1 2
C4H10O Ethoxy ethane rCC 1.517   1.519 0.002 2 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.532 0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.144 0.002 1 3
CCl2 dichloromethylene rCCl 1.711   1.713 0.002 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.445 0.002 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.609 0.002 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.347 0.002 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.507 0.002 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.087 0.002 1 5
C4H4N2 1,3-Diazine rCH 1.079   1.082 0.003 3 9
CCl2O Phosgene rC=O 1.177   1.179 0.003 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.780 0.003 1 4
SSO Disulfur monoxide rS=S 1.884   1.887 0.003 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.513 0.003 1 2
DO Hydroxyl-d rDO 0.970   0.973 0.003 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.531 0.003 1 3
HOBr Hypobromous acid rOH 0.961   0.964 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.089 0.003 3 5
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.770 0.003 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.937 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.087 0.003 3 9
HNCO Isocyanic acid rC=O 1.164   1.167 0.003 3 4
CH3CH2O Ethoxy radical rCH 1.086   1.089 0.003 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.567 0.003 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.003 1 2
CF Fluoromethylidyne rCF 1.276   1.280 0.004 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.176 0.004 1 2
As2 Arsenic diatomic rAs#As 2.103   2.106 0.004 1 2
GeO Germanium monoxide rOGe 1.625   1.628 0.004 1 2
PO Phosphorus monoxide rP=O 1.476   1.480 0.004 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.181 0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.802 0.004 1 4
C3H4O Methylketene rCH 1.083   1.087 0.004 3 6
C5H8 Ethenylcyclopropane rCC 1.475   1.479 0.004 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.004 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.084 0.004 1 9
As4 Arsenic tetramer rAsAs 2.435   2.440 0.005 1 2
C4H4N2 Succinonitrile rCC 1.465   1.470 0.005 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.171 0.005 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.185 0.005 1 3
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
LiOH lithium hydroxide rLiO 1.582   1.587 0.005 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.342 0.005 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.481 0.005 5 6
BF Boron monofluoride rBF 1.267 ±0.000 1.272 0.005 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.134 0.006 1 2
SSO Disulfur monoxide rS=O 1.456   1.462 0.006 1 2
NF nitrogen fluoride rNF 1.317   1.323 0.006 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.343 0.006 3 5
C3H7N Cyclopropylamine rCH 1.080   1.086 0.006 1 2
MgH magnesium monohydride rMgH 1.730   1.736 0.006 1 2
C4H6O Cyclobutanone rCC 1.527   1.533 0.006 2 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.477 0.007 1 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.882 0.007 1 2
O2 Oxygen diatomic rO=O 1.208   1.214 0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.105 0.007 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.210 0.007 2 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.523 0.007 10 13
CH3CH2O Ethoxy radical rCH 1.088   1.095 0.007 2 7
SeO Selenium monoxide rSeO 1.639 ±0.001 1.647 0.007 1 2
MgOH magnesium hydroxide rOH 0.940   0.947 0.007 1 3
NH2CONH2 Urea rNH 0.998   1.005 0.008 4 8
CH3CH2OH Ethanol rCH 1.086   1.094 0.008 2 8
CH3ONO Methyl nitrite rN=O 1.182   1.190 0.008 6 7
CH3COCH2CH3 2-Butanone rCC 1.512   1.520 0.008 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.422 0.008 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.744 0.008 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.401 0.008 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.441 0.009 8 10
CCl2O Phosgene rCCl 1.737   1.746 0.009 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.433 0.009 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.337 0.009 2 6
CHClCCl2 Trichloroethylene rCCl 1.712   1.721 0.009 2 6
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.068 0.009 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.424 0.009 3 4
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.471 0.009 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.326 0.010 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.360 0.010 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.480 0.010 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.935 0.010 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.507 0.010 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.061 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.417 0.010 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.772 0.010 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.934 0.010 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.474 0.011 2 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.953 0.011 1 2
ClCN chlorocyanogen rCCl 1.629   1.641 0.012 1 2
S2 Sulfur diatomic rS=S 1.889   1.901 0.012 1 2
BF3 Borane, trifluoro- rBF 1.307   1.319 0.012 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.108 0.013 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.341 0.013 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.503 0.013 8 14
C10H8 naphthalene rC:C 1.410   1.423 0.013 2 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.787 0.013 1 3
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.728 0.014 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.047 0.014 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.761 0.014 1 3
C10H8 Azulene rC:C 1.484   1.499 0.015 7 8
HOCl hypochlorous acid rClO 1.697 ±0.001 1.712 0.015 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.178 0.015 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.600 0.015 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.428 0.015 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.015 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.397 0.015 1 4
C10H8 Azulene rC:C 1.377   1.393 0.015 5 7
PCl5 Phosphorus pentachloride rPCl 2.020   2.036 0.016 1 2
MgS magnesium sulfide rMgS 2.143   2.159 0.016 1 2
MgF Magnesium monofluoride rMgF 1.750   1.766 0.016 1 2
C3O2 Carbon suboxide rC=O 1.146   1.162 0.016 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.791 0.016 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.071 0.017 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.669 0.017 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.524 0.017 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.646 0.018 1 2
CCl carbon monochloride rCCl 1.649   1.667 0.018 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.731 0.018 1 4
HOBr Hypobromous acid rBrO 1.834   1.852 0.018 2 3
BeF Beryllium monofluoride rBeF 1.361   1.379 0.018 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.595 0.018 1 5
AlBr Aluminum monobromide rAlBr 2.295   2.313 0.018 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.080 0.019 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.039 0.019 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.675 0.021 1 2
SiH3F monofluorosilane rSiF 1.595   1.615 0.021 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.757 0.021 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.831 0.021 1 3
SO Sulfur monoxide rS=O 1.481   1.502 0.021 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.951 0.021 2 3
C5H8O Cyclopentanone rCC 1.504   1.525 0.021 2 3
SF Monosulfur monofluoride rSF 1.599   1.621 0.022 1 2
AlC Aluminum carbide rC=Al 1.955   1.977 0.022 1 2
GeF Germanium monofluoride rFGe 1.745   1.767 0.022 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.506 0.022 4 11
NaH sodium hydride rNaH 1.887 ±0.000 1.909 0.022 1 2
CuH Copper monohydride rCuH 1.463   1.485 0.022 1 2
SiF silicon monofluoride rSiF 1.604   1.627 0.023 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.688 0.023 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.619 0.023 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.848 0.023 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.670 0.024 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.012 0.024 1 2
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.615 0.025 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.916 0.025 1 2
O2+ diatomic oxygen cation rOO 1.116   1.141 0.025 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.559 0.025 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.621 0.025 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.784 0.025 1 2
P2+ phosphorus diatomic cation rPP 1.986   2.011 0.025 1 2
PF phosphorus monofluoride rFP 1.593   1.618 0.026 1 2
MgOH magnesium hydroxide rMgO 1.767   1.794 0.027 1 2
MgCl magnesium monochloride rMgCl 2.199   2.226 0.027 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.064 0.027 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.151 0.027 1 5
PCl phosphorus chloride rPCl 2.018   2.045 0.027 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.085 0.027 12 13
BrF3 Bromine trifluoride rFBr 1.721   1.749 0.028 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.432 0.028 1 4
C3H4O Cyclopropanone rCC 1.575   1.604 0.029 3 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.460 0.029 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.625 0.030 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.533 0.031 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.044 0.032 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.578 0.033 1 4
PF2 Phosphorus difluoride rPF 1.579   1.613 0.033 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.740 0.034 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.573 0.034 1 5
CH2NN diazomethane rN=N 1.139   1.173 0.034 2 3
Cu2 Copper diatomic rCuCu 2.220   2.255 0.035 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.202 0.036 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.649 0.037 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.398 0.037 1 2
SCl sulfur monochloride rSCl 1.975   2.012 0.037 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.439 0.039 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.060 0.039 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.211 0.040 1 2
BrO Bromine monoxide rOBr 1.718   1.758 0.040 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.041 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.786 0.041 1 2
MgO magnesium oxide rMgO 1.749   1.791 0.042 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.731 0.042 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.648 0.045 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.546 0.045 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.183 0.047 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.129 0.048 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.100 0.049 1 2
C4H10O Ethoxy ethane rCO 1.411   1.465 0.054 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.297 0.055 1 2
Br2 Bromine diatomic rBrBr 2.281   2.337 0.056 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.669 0.058 1 2
AlO Aluminum monoxide rAlO 1.618   1.682 0.064 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.512 0.064 5 6
ClFO3 Perchloryl fluoride rFCl 1.598   1.665 0.067 1 2
Li2 Lithium diatomic rLiLi 2.673   2.741 0.068 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.389 0.068 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.795 0.071 1 2
NO+ nitric oxide cation rN=O 1.066   1.141 0.076 1 2
NaLi lithium sodium rLiNa 2.889   2.976 0.087 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.259 0.088 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.910 0.089 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.768 0.101 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.108 0.105 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.430 0.128 1 2
CaCl calcium monochloride rClCa 2.437   2.566 0.129 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.727 0.134 1 2
CP Carbon monophosphide rC#P 1.562   1.705 0.143 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.124 0.148 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.441 0.149 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.713 0.159 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.832 0.176 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.924 0.213 1 5
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.263 0.223 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.420 0.289 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.280 0.313 1 2
C4H10O Methyl propyl ether rCH 1.099   1.413 0.314 1 2
CaO Calcium monoxide rOCa 1.822   2.157 0.335 1 2
554 molecules.