National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at PBEPBE/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.220 -0.044 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.212 -0.034 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.513 -0.018 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.095 -0.017 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.758 -0.017 1 2
C2H2O2 Ethanedial rCH 1.132   1.117 -0.015 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.970 -0.010 6 8
N(CH3)3 Trimethylamine rCH 1.109   1.099 -0.010 2 8
C3H6O Propylene oxide rCC 1.513   1.503 -0.010 2 6
CH3COCl Acetyl Chloride rCH 1.105   1.096 -0.009 2 5
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.418 -0.008 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.092 -0.007 1 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.509 -0.007 4 5
C2H Ethynyl radical rC#C 1.217   1.211 -0.006 1 2
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.341 -0.004 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
C5H8 Ethenylcyclopropane rCC 1.475   1.472 -0.003 1 2
CH3ONO Methyl nitrite rCH 1.102   1.100 -0.002 1 4
C3H7SH 1-Propanethiol rCC 1.529   1.527 -0.002 7 10
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.495 -0.002 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.653 -0.002 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.089 -0.001 1 4
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C4H6 Cyclobutene rCC 1.517   1.516 -0.001 1 3
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
B2H6 Diborane rBH 1.320   1.320 -0.000 1 3
CH3ONO Methyl nitrite rCO 1.437   1.437 -0.000 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.531 -0.000 1 2
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
CH2 Methylene rCH 1.085   1.085 0.000 1 2
CH3CH2OH Ethanol rCH 1.098   1.099 0.001 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.091 0.001 1 3
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.220 0.001 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.416 0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.092 0.001 3 9
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.472 0.002 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.184 0.002 6 7
HClO4 perchloric acid rOH 0.980   0.982 0.002 3 6
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.094 0.002 2 7
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.031 0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.002 2 6
CN Cyano radical rC#N 1.172   1.175 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.100 0.003 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.091 0.003 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.353 0.003 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.374 0.004 1 2
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
CH3COCl Acetyl Chloride rC=O 1.187   1.191 0.004 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.184 0.004 1 3
CH3NC methyl isocyanide rCH 1.094   1.098 0.004 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.090 0.004 3 7
CH3ONO Methyl nitrite rCH 1.090   1.094 0.004 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.158 0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.530 0.004 1 2
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
NO+ nitric oxide cation rN=O 1.066   1.070 0.005 1 2
N3 azide radical rNN 1.181   1.186 0.005 1 2
C2H2 Acetylene rC#C 1.203   1.207 0.005 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.375 0.005 1 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.107 0.005 1 6
N2 Nitrogen diatomic rN#N 1.098   1.103 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
C4H8 cyclobutane rCH 1.093   1.099 0.006 1 5
CH3OCHO methyl formate rCH 1.101   1.107 0.006 3 8
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.088 0.006 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.096 0.006 1 4
C3H8 Propane rCH 1.096   1.102 0.006 1 4
C3H3NO Oxazole rCO 1.357 ±0.003 1.363 0.006 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.183 0.006 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.101 0.006 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.098 0.006 4 11
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.417 0.006 1 2
C4H6 Cyclobutene rCH 1.094   1.100 0.006 3 7
C3H6 Cyclopropane rCH 1.083   1.089 0.006 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.265 0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.099 0.007 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.098 0.007 2 5
O2+ diatomic oxygen cation rOO 1.116   1.123 0.007 1 2
ClCN chlorocyanogen rC#N 1.161   1.167 0.007 2 3
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
HO2 Hydroperoxy radical rOO 1.331   1.338 0.007 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 8
FO Oxygen monofluoride rFO 1.354   1.361 0.007 1 2
CH3CH2CHO Propanal rCH 1.115   1.122 0.007 3 10
LiCl lithium chloride rLiCl 2.021 ±0.000 2.028 0.007 1 2
C3H6 Cyclopropane rCC 1.501   1.508 0.007 1 2
C2H2 Acetylene rCH 1.063   1.071 0.007 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.100 0.008 3 9
CH3OCHO methyl formate rCH 1.086   1.094 0.008 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.123 0.008 1 2
ClCN chlorocyanogen rCCl 1.629   1.637 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
C2H5N Aziridine rCH 1.084   1.092 0.008 3 6
CH3CHO Acetaldehyde rCH 1.114   1.122 0.008 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.107 0.008 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.488 0.008 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.098 0.008 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.098 0.008 9 11
C4H6 Cyclobutene rCH 1.083   1.091 0.008 1 5
H2CS Thioformaldehyde rC=S 1.611   1.619 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.092 0.008 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.099 0.008 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.098 0.008 8 10
CCl2O Phosgene rC=O 1.177   1.185 0.008 1 2
BH3 boron trihydride rBH 1.190   1.199 0.009 1 2
OCSe Carbonyl selenide rC=O 1.159   1.167 0.009 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.009 4 5
CH4 Methane rCH 1.087 ±0.001 1.096 0.009 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.101 0.009 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.091 0.009 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.098 0.009 9 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.095 0.009 2 7
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.109 0.009 3 8
LiH Lithium Hydride rLiH 1.595 ±0.000 1.604 0.009 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.101 0.009 5 7
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.482 0.009 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.105 0.009 1 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.083 0.009 5 8
D2 Deuterium diatomic rDD 0.742   0.751 0.009 1 2
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
BN boron nitride rB=N 1.325   1.334 0.009 1 2
H2 Hydrogen diatomic rHH 0.741   0.751 0.009 1 2
HD Deuterium hydride rDH 0.741   0.751 0.009 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.085 0.009 4 7
CH2O2 Dioxirane rCO 1.388 ±0.004 1.397 0.009 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.276 0.010 1 2
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.099 0.010 4 10
CH3Br methyl bromide rCH 1.082 ±0.001 1.092 0.010 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.089 0.010 2 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.085 0.010 2 6
C4H6 Methylenecyclopropane rCC 1.457   1.467 0.010 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.101 0.010 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.485 0.010 1 2
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
BeO beryllium oxide rBe=O 1.331   1.342 0.011 1 2
HS+ sulfur monohydride cation rSH 1.374   1.385 0.011 1 2
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.011 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.097 0.011 1 5
CH3OCHO methyl formate rCO 1.437   1.448 0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.338 0.011 1 2
BO boron monoxide rB=O 1.205   1.216 0.011 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.663 0.011 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.546 0.011 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.177 0.011 2 3
CH2CHF Ethene, fluoro- rCH 1.077   1.089 0.012 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.097 0.012 2 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.410 0.012 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.099 0.012 1 2
SiC silicon monocarbide rCSi 1.722   1.734 0.012 1 2
HNCO Isocyanic acid rC=O 1.164   1.176 0.012 3 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.090 0.012 3 8
O2 Oxygen diatomic rO=O 1.208   1.220 0.012 1 2
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
C2 Carbon diatomic rC=C 1.243   1.255 0.013 1 2
BeH beryllium monohydride rBeH 1.343   1.356 0.013 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.111 0.013 3 5
CH3CH2O Ethoxy radical rCH 1.085   1.098 0.013 1 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.121 0.013 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.706 0.013 1 2
PN Phosphorus mononitride rP#N 1.491   1.505 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
CH3CH2O Ethoxy radical rCH 1.086   1.100 0.014 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.734 0.014 1 2
BrO Bromine monoxide rOBr 1.718   1.732 0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.098 0.014 3 9
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.932 0.015 1 2
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.819 0.015 8 9
HOBr Hypobromous acid rOH 0.961   0.976 0.015 1 2
HS- mercapto anion rSH 1.343   1.359 0.015 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.932 0.015 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
P2H4 H2PPH2 rPH 1.417   1.433 0.016 1 3
CH3OCHO methyl formate rCO 1.334   1.350 0.016 2 3
C2H3 vinyl rCH 1.085   1.101 0.016 2 4
As2 Arsenic diatomic rAs#As 2.103   2.119 0.016 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.513 0.016 1 2
F2O Difluorine monoxide rFO 1.405   1.421 0.016 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.291 0.017 1 2
LiO lithium oxide rLiO 1.688   1.705 0.017 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.291 0.017 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.424 0.017 2 3
NH2CONH2 Urea rNH 0.998   1.015 0.017 4 8
P2 Phosphorus diatomic rP#P 1.893   1.911 0.017 1 2
C3H7N Cyclopropylamine rCH 1.080   1.097 0.017 1 2
HO2 Hydroperoxy radical rOH 0.971   0.988 0.018 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.018 1 2
SiH3F monofluorosilane rSiH 1.476   1.494 0.018 1 3
SiH3Cl chlorosilane rSiH 1.475   1.493 0.018 1 3
HS Mercapto radical rSH 1.341   1.359 0.018 1 2
P2H4 H2PPH2 rPH 1.414   1.432 0.018 1 4
SiHCl3 Trichlorosilane rSiH 1.464   1.482 0.018 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.629 0.019 1 2
BH Boron monohydride rBH 1.232   1.251 0.019 1 2
BF3 Borane, trifluoro- rBF 1.307   1.326 0.019 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.944 0.019 1 4
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
H2Se Hydrogen selenide rSeH 1.460   1.480 0.020 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.810 0.020 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.336 0.022 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.946 0.022 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.956 0.022 1 2
As4 Arsenic tetramer rAsAs 2.435   2.457 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
HOBr Hypobromous acid rBrO 1.834   1.857 0.023 2 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.101 0.024 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.467 0.024 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.385 0.024 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.536 0.025 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.632 0.025 1 2
C2H Ethynyl radical rCH 1.047   1.072 0.025 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.486 0.026 1 2
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.536 0.026 1 2
CCl2O Phosgene rCCl 1.737   1.763 0.026 2 3
AlC Aluminum carbide rC=Al 1.955   1.981 0.026 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.115 0.027 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.831 0.027 5 8
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.489 0.027 1 2
C5H8O Cyclopentanone rCC 1.504   1.531 0.027 2 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.639 0.027 1 3
GeH germylidene rGeH 1.588   1.616 0.028 1 2
PO Phosphorus monoxide rP=O 1.476   1.504 0.028 1 2
SiH Silylidyne rSiH 1.520   1.548 0.028 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.028 1 2
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.079 0.028 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.958 0.029 1 2
HOCl hypochlorous acid rClO 1.691   1.720 0.029 1 3
CCl2 dichloromethylene rCCl 1.711   1.741 0.029 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.792 0.030 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.166 0.030 1 2
Br2 Bromine diatomic rBrBr 2.281   2.311 0.030 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.660 0.032 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.020 0.032 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.537 0.033 1 2
SF Monosulfur monofluoride rSF 1.599   1.633 0.034 1 2
SO Sulfur monoxide rS=O 1.481   1.515 0.034 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.448 0.034 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.068 0.035 1 4
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.047 0.035 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.123 0.035 2 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.961 0.035 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.771 0.035 1 2
AlH aluminum monohydride rAlH 1.648   1.683 0.036 1 2
SSO Disulfur monoxide rS=O 1.456   1.493 0.036 1 2
SiH3F monofluorosilane rSiF 1.595   1.631 0.036 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.057 0.037 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.450 0.037 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.703 0.037 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.201 0.037 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.836 0.038 1 4
GeF Germanium monofluoride rFGe 1.745   1.783 0.038 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.813 0.038 1 2
SSO Disulfur monoxide rS=S 1.884   1.923 0.039 2 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.850 0.040 1 3
SiF silicon monofluoride rSiF 1.604   1.644 0.040 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.789 0.042 1 3
HNO3 Nitric acid rNO 1.406   1.448 0.042 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.697 0.043 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.173 0.043 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.634 0.044 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.106 0.048 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.769 0.048 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.647 0.051 1 3
CH3ONO Methyl nitrite rNO 1.398   1.450 0.052 2 6
Li2 Lithium diatomic rLiLi 2.673   2.725 0.052 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.458 0.054 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.587 0.057 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.773 0.059 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.599 0.060 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.645 0.060 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.527 0.060 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.783 0.070 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.723 0.082 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.690 0.087 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.177 0.096 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.295 0.255 1 3
C3H4 cyclopropene rCH 1.072   2.264 1.192 2 4
C3H4 cyclopropene rCH 1.088   2.481 1.393 1 6
305 molecules.