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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 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
C4H10O Methyl propyl ether rCC 1.530   1.094 -0.436 5 13
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 rCuH 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 rScH 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
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.089 -0.037 3 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.527 -0.037 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.700 -0.036 1 2
MgOH magnesium hydroxide rMgO 1.767   1.732 -0.035 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
LiO lithium oxide rLiO 1.688   1.656 -0.032 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.266 -0.028 1 2
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
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.248 -0.024 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
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -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
CH3OCl methyl hypochlorite rCH 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
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.543 -0.018 1 5
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
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.916 -0.016 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.094 -0.015 2 8
C2H2O2 Ethanedial rCC 1.526   1.511 -0.015 1 2
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
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.761 -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
C8H8 cubane rCH 1.097   1.083 -0.014 1 9
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.014 1 2
C4H4N2 Succinonitrile rCC 1.465   1.453 -0.012 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.158 -0.012 1 2
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.012 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C3H6O Propylene oxide rCC 1.513   1.501 -0.012 2 6
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.303 -0.011 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.318 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.085 -0.010 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
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.342 -0.010 1 2
C10H8 Azulene rC:C 1.414   1.404 -0.010 7 9
C2H3Cl Ethene, chloro- rCH 1.090   1.081 -0.009 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
S2+ sulfur diatomic 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
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.158 -0.008 1 2
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
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
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.084 -0.008 2 7
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
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
C10H8 Azulene rC:C 1.398   1.391 -0.007 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.084 -0.007 1 2
CH2NN diazomethane rC=N 1.300   1.294 -0.006 1 2
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
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.085 -0.006 3 9
C3H4N2 1H-Pyrazole rCH 1.080   1.074 -0.006 3 4
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
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.649 -0.005 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.470 -0.005 1 2
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
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 rBrI 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 Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 3
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.071 -0.004 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.071 -0.004 4 7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.504 -0.004 2 6
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.004 1 3
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.428 -0.004 1 2
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
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.550 -0.003 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.070 -0.003 5 8
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
SiH3Cl chlorosilane rSiCl 2.051   2.047 -0.003 1 2
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
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.154 -0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
CH2CO Ketene rCH 1.083   1.080 -0.003 1 4
CP Carbon monophosphide rC#P 1.562   1.559 -0.003 1 2
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.206 -0.003 1 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.926 -0.003 1 2
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
C3H4 cyclopropene rCH 1.072   1.069 -0.003 2 4
CH2PH Phosphaethene 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
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.002 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.290 -0.002 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.852 -0.002 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.348 -0.002 3 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.751 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
C4H6 Cyclobutene rCH 1.094   1.092 -0.002 3 7
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.469 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
C10H8 Azulene rCH 1.080   1.078 -0.002 9 17
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
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
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 rC#C 1.203   1.201 -0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.101 -0.001 1 6
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
SiC silicon monocarbide rCSi 1.722   1.721 -0.001 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.576 -0.001 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
C10H8 Azulene rC:C 1.405 ±0.001 1.403 -0.001 2 9
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
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
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.524 -0.001 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
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
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.099 -0.001 3 8
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.099 0.000 1 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 0.000 2 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 0.000 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.510 0.000 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
SSO Disulfur monoxide rS=S 1.884   1.884 0.000 2 3
C6H5OH phenol rCH 1.082   1.082 0.000 4 11
GeF Germanium monofluoride rFGe 1.745   1.745 0.000 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.673 0.000 1 2
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
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
C3H4O Cyclopropanone rCC 1.575   1.575 0.000 3 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.018 0.000 2 6
C10H8 Azulene rCH 1.084   1.084 0.000 4 14
P2H4 Diphosphine rPH 1.417   1.417 0.000 1 3
C4H10O Ethoxy ethane rCH 1.100   1.100 0.000 2 6
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.711 0.000 1 5
C2H5N Aziridine rCH 1.084   1.084 0.000 3 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.695 0.000 1 3
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
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
C3H4O Methylketene rCH 1.083   1.084 0.001 2 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
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.338 0.001 3 5
C4H8O2 Ethyl acetate rCC 1.515   1.516 0.001 5 6
SOF4 Sulfur tetrafluoride oxide rFS 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
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
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.539 0.002 1 2
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.098 0.002 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.002 1 2
CH2NN diazomethane rCH 1.075   1.077 0.002 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.649 0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
C6H12 Cyclohexane rCH 1.093   1.096 0.002 1 13
P2H4 Diphosphine rPH 1.414   1.416 0.002 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
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
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.533 0.003 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.057 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
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
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
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
C3H7SH 1-Propanethiol rCH 1.090   1.093 0.003 8 10
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
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
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.479 0.004 3 4
PN Phosphorus mononitride rP#N 1.491   1.494 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.090 0.004 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.535 0.004 1 2
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
C4H4N2 1,3-Diazine rCH 1.079   1.083 0.004 3 9
SiH3Cl chlorosilane rSiH 1.475   1.479 0.004 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.522 0.004 3 7
D2 Deuterium diatomic rDD 0.742   0.745 0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.745 0.004 1 2
HD Deuterium hydride rDH 0.741   0.745 0.004 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.065 0.004 1 2
C10H8 Azulene rCH 1.083   1.087 0.004 5 15
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
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.165 0.004 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.479 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
C10H8 Azulene rCH 1.081   1.086 0.004 1 11
SiHCl3 Trichlorosilane rSiCl 2.020   2.024 0.004 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.083 0.005 3 8
CH3CH2Cl Ethyl chloride rCH 1.090   1.095 0.005 1 3
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
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.061 0.005 6 7
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.034 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.541 0.005 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.980 0.005 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.468 0.005 2 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.091 0.005 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.736 0.006 1 2
HS Mercapto radical rSH 1.341   1.346 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
PH phosphorus monohydride rPH 1.422   1.428 0.006 1 2
SiF silicon monofluoride rSiF 1.604   1.610 0.006 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.073 0.006 1 2
AlS Aluminum sulfide rAlS 2.029   2.035 0.006 1 2
CN Cyano radical rC#N 1.172   1.178 0.006 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.092 0.007 1 5
CH3CH2O Ethoxy radical rCH 1.086   1.093 0.007 1 4
C10H8 Azulene rC:C 1.377   1.384 0.007 5 7
SiH+ silicon monohydride cation rSiH 1.504   1.511 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
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.467 0.007 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.932 0.007 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.282 0.007 1 2
SiH3F monofluorosilane rSiF 1.595   1.602 0.007 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.126 0.007 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.020 0.008 1 2
HeH+ Helium hydride cation rHHe 0.790   0.798 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
CHONH2 formamide rNH 1.001   1.009 0.008 3 6
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.598 0.008 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.283 0.008 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.543 0.008 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.988 0.008 6 8
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.430 0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.750 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
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.338 0.009 1 4
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
HS- mercapto anion rSH 1.343   1.353 0.010 1 2
SCl sulfur monochloride rSCl 1.975   1.985 0.010 1 2
SiH Silylidyne rSiH 1.520   1.530 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
HBr+ hydrogen bromide cation rHBr 1.448   1.459 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
CHONH2 formamide rNH 1.001   1.011 0.010 3 5
N2 Nitrogen diatomic rN#N 1.098   1.108 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
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
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.528 0.012 10 13
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.071 0.012 1 3
PF2 Phosphorus difluoride rPF 1.579   1.591 0.012 1 2
SiH2F2 difluorosilane rSiH 1.462   1.474 0.012 1 4
CH3CH2OH Ethanol rCH 1.086   1.098 0.012 2 8
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.948 0.013 1 2
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
CH3CH2O Ethoxy radical rCH 1.088   1.102 0.014 2 7
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 rBeH 1.326 ±0.000 1.341 0.014 1 2
C3H6 Cyclopropane rCC 1.501   1.515 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
C3O2 Carbon suboxide rC=C 1.251   1.266 0.015 1 2
NO+ nitric oxide cation rN=O 1.066   1.081 0.015 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.525 0.015 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.601 0.015 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.779 0.015 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.477 0.015 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.146 0.016 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.459 0.016 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.908 0.016 1 2
H2Se Hydrogen selenide rSeH 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
C10H8 Azulene rC:C 1.484   1.500 0.016 7 8
CH2NN diazomethane rN=N 1.139   1.156 0.017 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.693 0.017 1 2
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
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.388 0.018 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.475 0.018 2 5
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.031 0.018 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.221 0.018 2 4
C5H6 Propellane rCC 1.525 ±0.002 1.543 0.018 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.785 0.018 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.142 0.018 1 5
N3 azide radical rNN 1.181   1.200 0.019 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.363 0.019 2 3
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
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.725 0.019 1 2
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
ICN Cyanogen iodide rCI 1.992 ±0.000 2.011 0.019 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.085 0.019 1 4
CH2CO Ketene rC=O 1.162   1.181 0.019 2 3
BeH beryllium monohydride rBeH 1.343   1.362 0.020 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.554 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 rOH 0.980   1.001 0.021 3 6
C2H5F fluoroethane rCF 1.398 ±0.007 1.419 0.021 1 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
AlN Aluminum nitride rN#Al 1.786   1.808 0.022 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.533 0.022 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.179 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
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.194 0.023 1 2
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
GeO Germanium monoxide rOGe 1.625   1.648 0.024 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.018 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
C3H3NO Oxazole rCO 1.357 ±0.003 1.382 0.024 1 2
IF Iodine monofluoride rFI 1.910   1.934 0.025 1 2
CH Methylidyne rCH 1.120   1.145 0.025 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
CrH Chromium hydride rHCr 1.655 ±0.001 1.680 0.025 1 2
MgH+ magnesium monohydride cation rMgH 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
HOCl hypochlorous acid rOH 0.973 ±0.002 0.999 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
C3H3NO Oxazole rCO 1.370 ±0.002 1.396 0.026 1 5
SSO Disulfur monoxide rS=O 1.456   1.482 0.026 1 2
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 ±0.003 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
C4H8O2 Ethyl acetate rCO 1.345   1.373 0.028 2 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.459 0.028 1 2
MgH magnesium monohydride rMgH 1.730   1.758 0.028 1 2
HNCO Isocyanic acid rC=O 1.164   1.192 0.028 3 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.443 0.028 1 2
GeH germylidene rGeH 1.588   1.617 0.029 1 2
BF3 Borane, trifluoro- rBF 1.307   1.336 0.029 1 2
HO2 Hydroperoxy radical rOH 0.971   1.000 0.029 1 3
HOI Hypoiodous acid rOH 0.967 ±0.008 0.996 0.029 1 3
C5H8O Cyclopentanone rCC 1.504   1.533 0.029 2 3
HI Hydrogen iodide rHI 1.609 ±0.000 1.639 0.030 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.445 0.030 3 4
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.682 0.031 1 2
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
NSe Nitrogen monoselenide rN=Se 1.652   1.683 0.031 1 2
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
H2O Water rOH 0.958 ±0.000 0.989 0.031 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.687 0.032 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.546 0.032 1 3
SbH3 Stibine rSbH 1.700 ±0.000 1.732 0.032 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.360 0.032 1 3
CH3I methyl iodide rCI 2.136 ±0.002 2.168 0.032 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.196 0.032 1 2
CH3ONO Methyl nitrite rCO 1.437   1.469 0.032 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.533 0.032 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.443 0.032 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.640 0.033 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.187 0.033 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.384 0.033 1 4
LiI Lithium Iodide rLiI 2.392 ±0.000 2.426 0.034 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.574 0.035 1 5
CH3OCHO methyl formate rCO 1.437   1.472 0.035 1 2
C3O2 Carbon suboxide rC=O 1.146   1.181 0.035 2 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.581 0.036 1 4
ICl Iodine monochloride rClI 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
N2O3 Dinitrogen trioxide rN=O 1.142   1.179 0.037 1 3
NH Imidogen rNH 1.036   1.074 0.037 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.461 0.039 5 14
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.695 0.039 1 2
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
C4H8O2 1,3-Dioxane rCO 1.393   1.434 0.041 1 2
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
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.449 0.042 2 3
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
BF Boron monofluoride rBF 1.267 ±0.000 1.309 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
HOCl hypochlorous acid rClO 1.697 ±0.001 1.740 0.043 1 3
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
SO Sulfur monoxide rS=O 1.481   1.524 0.043 1 2
OH Hydroxyl radical rOH 0.970   1.013 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
HCCl Chloromethylene rCCl 1.696 ±0.003 1.740 0.044 1 2
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
SeO Selenium monoxide rSeO 1.639 ±0.001 1.684 0.045 1 2
NH2F monofluoroamine rNF 1.433   1.478 0.045 1 2
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
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.651 0.048 1 3
CF Fluoromethylidyne rCF 1.276   1.325 0.049 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.739 0.050 1 2
TeO Tellurium monoxide rO=Te 1.825   1.875 0.050 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.072 0.052 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.067 0.053 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.651 0.055 2 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.653 0.057 1 2
CCl carbon monochloride rCCl 1.649   1.706 0.057 1 2
BrO Bromine monoxide rOBr 1.718   1.776 0.058 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
HNO3 Nitric acid rNO 1.406   1.468 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
FO Oxygen monofluoride rFO 1.354   1.421 0.067 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.516 0.068 5 6
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
KH Potassium hydride rKH 2.243 ±0.001 2.318 0.076 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.338 0.080 1 2
O2 Oxygen diatomic rO=O 1.208   1.289 0.081 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.695 0.084 1 2
OH- hydroxide anion rOH 0.964   1.051 0.087 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.803 0.089 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.686 0.092 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.447 0.146 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.229 0.148 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.167 0.165 1 2
CaCl calcium monochloride rClCa 2.437   2.613 0.176 1 2
CaO Calcium monoxide rOCa 1.822   2.040 0.218 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
C4H10O Methyl propyl ether rCH 1.099   1.443 0.344 1 2
561 molecules.