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 LSDA/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.885 -0.704 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.564 -0.181 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.588 -0.137 1 2
CuH Copper monohydride rCuH 1.463   1.362 -0.100 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.853 -0.073 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.414 -0.058 6 8
C5H10 2-Pentene, (E)- rCC 1.576   1.521 -0.055 11 15
LiOH lithium hydroxide rLiO 1.582   1.528 -0.053 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.725 -0.050 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.516 -0.048 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.033 -0.045 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.202 -0.044 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.511 -0.035 1 2
MgOH magnesium hydroxide rMgO 1.767   1.732 -0.035 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.095 -0.035 2 7
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.471 -0.034 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.480 -0.034 1 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.527 -0.033 3 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.405 -0.027 8 10
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.100 -0.026 3 7
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.529 -0.022 9 12
C9H8 Indene rCC 1.415 ±0.170 1.394 -0.021 1 2
LiO lithium oxide rLiO 1.688   1.671 -0.017 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.459 -0.016 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.493 -0.015 2 6
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.501 -0.013 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.355 -0.013 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.413 -0.013 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.498 -0.012 2 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.501 -0.012 9 10
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.303 -0.011 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.460 -0.010 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.504 -0.010 3 9
MgO magnesium oxide rMgO 1.749   1.741 -0.008 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.341 -0.008 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.363 -0.007 1 2
C3H4O Cyclopropanone rCC 1.575   1.568 -0.007 3 4
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.105 -0.006 3 4
As2 Arsenic diatomic rAs#As 2.103   2.097 -0.006 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.099 -0.005 1 7
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
C2H Ethynyl radical rC#C 1.217   1.214 -0.003 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.528 -0.002 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.475 -0.001 5 6
B2H6 Diborane rBH 1.200   1.200 -0.000 1 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.490 0.000 8 14
B2H6 Diborane rBH 1.320   1.320 0.000 1 3
C4H6O Cyclobutanone rCC 1.556   1.556 0.000 3 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.498 0.001 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.519 0.001 3 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.525 0.001 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.356 0.001 3 5
C6H6 Fulvene rCC 1.470 ±0.004 1.472 0.002 1 3
SiC silicon monocarbide rCSi 1.722   1.724 0.002 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.339 0.002 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.658 0.003 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.364 0.003 1 2
CH3ONO Methyl nitrite rCH 1.102   1.106 0.004 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.342 0.005 3 5
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.830 0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.742 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.098 0.006 2 7
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.097 0.006 3 9
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.597 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
CH2NH Methanimine rCH 1.103   1.110 0.007 1 3
C4H6 Cyclobutene rCC 1.517   1.524 0.007 1 3
C4H6 Cyclobutene rCH 1.083   1.090 0.007 1 5
CH2 Methylene rCH 1.085   1.092 0.007 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.103 0.008 5 8
CH3ONO Methyl nitrite rCH 1.090   1.098 0.008 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.139 0.009 1 2
CH2CO Ketene rCH 1.083   1.092 0.009 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.084 0.009 2 6
CH3CH2SH ethanethiol rCH 1.095   1.104 0.009 1 4
C4H6 Cyclobutene rCH 1.094   1.103 0.009 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.104 0.009 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.085 0.009 4 7
C3H4 cyclopropene rCH 1.072   1.081 0.009 2 4
C3H3NO Oxazole rCH 1.073 ±0.001 1.083 0.010 5 8
CH3NC methyl isocyanide rCH 1.094   1.104 0.010 1 4
C3H4 cyclopropene rCH 1.088   1.098 0.010 1 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.100 0.010 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
HS+ sulfur monohydride cation rSH 1.374   1.385 0.010 1 2
AlC Aluminum carbide rC=Al 1.955   1.965 0.010 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.719 0.010 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.103 0.011 4 11
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.011 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
C3H8 Propane rCH 1.096   1.107 0.011 1 4
ClCN chlorocyanogen rC#N 1.161   1.172 0.011 2 3
CH3CHS Thioacetaldehyde rCH 1.090   1.101 0.011 2 5
CH3CH2SH ethanethiol rCH 1.090   1.102 0.012 2 7
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.012 4 5
C4H6 Methylenecyclopropane rCC 1.457   1.469 0.012 2 5
C5H10 2-Pentene, (E)- rCC 1.484   1.496 0.012 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.102 0.012 9 11
CH3CH2SH ethanethiol rCH 1.092   1.104 0.012 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.104 0.012 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.110 0.012 2 6
NS+ nitrogen sulfide cation rNS 1.440   1.452 0.012 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.515 0.013 1 2
CN Cyano radical rC#N 1.172   1.184 0.013 1 2
C3H4O Methylketene rCH 1.083   1.096 0.013 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.102 0.013 9 10
C6H8 1,4-Cyclohexadiene rCH 1.100   1.113 0.013 1 11
CH3NO3 Methyl nitrate rCH 1.088   1.101 0.013 5 6
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.106 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.103 0.014 4 10
BeF Beryllium monofluoride rBeF 1.361   1.375 0.014 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.103 0.014 1 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
LiOH lithium hydroxide rOH 0.969   0.984 0.014 1 3
CH3ONO Methyl nitrite rCO 1.437   1.452 0.015 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.114 0.015 1 6
BH3 boron trihydride rBH 1.190   1.206 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.431 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.116 0.016 3 8
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.118 0.016 1 6
C4H6O Cyclobutanone rCC 1.527   1.543 0.016 2 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.431 0.016 3 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.496 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.102 0.016 1 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.111 0.016 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.094 0.016 3 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.104 0.017 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.568 0.017 3 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.047 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.104 0.018 1 4
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.195 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.103 0.018 1 5
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.554 0.019 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.115 0.019 1 5
C3H4O Methylketene rCH 1.083   1.103 0.020 3 6
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.186 0.020 2 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.962 0.020 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.106 0.020 3 5
N2 Nitrogen diatomic rN#N 1.098   1.118 0.020 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.001 0.021 6 8
NaLi lithium sodium rLiNa 2.889   2.910 0.021 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.100 0.021 1 9
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
NH2CONH2 Urea rNH 0.998   1.019 0.022 4 8
OCSe Carbonyl selenide rC=O 1.159   1.181 0.022 1 2
C5H8O Cyclopentanone rCC 1.504   1.527 0.023 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.339 0.024 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.394 0.024 1 5
D2 Deuterium diatomic rDD 0.742   0.767 0.025 1 2
H2 Hydrogen diatomic rHH 0.741   0.767 0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.242 0.025 2 5
HD Deuterium hydride rDH 0.741   0.767 0.025 1 2
C3H7N Cyclopropylamine rCH 1.080   1.105 0.025 1 2
CH2CO Ketene rC=O 1.162   1.187 0.025 2 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.383 0.026 1 2
N3 azide radical rNN 1.181   1.207 0.026 1 2
BF3 Borane, trifluoro- rBF 1.307   1.333 0.026 1 2
NO+ nitric oxide cation rN=O 1.066   1.091 0.026 1 2
BeS beryllium sulfide rBe=S 1.742   1.767 0.026 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.917 0.026 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.218 0.026 2 4
SiHCl3 Trichlorosilane rSiH 1.464   1.491 0.027 1 2
SiH3Cl chlorosilane rSiH 1.475   1.502 0.027 1 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.353 0.027 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.142 0.027 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.507 0.027 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.028 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.157 0.028 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.683 0.029 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.451 0.029 5 14
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.437 0.030 2 3
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
BS boron sulfide rBS 1.609   1.640 0.031 1 2
BN boron nitride rB=N 1.325   1.356 0.031 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.535 0.031 1 2
SiH3F monofluorosilane rSiH 1.476   1.507 0.031 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.202 0.031 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.543 0.032 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.501 0.034 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.611 0.034 1 5
BeO beryllium oxide rBe=O 1.331   1.365 0.034 1 2
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.510 0.035 1 2
BO boron monoxide rB=O 1.205   1.240 0.035 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.428 0.035 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.497 0.037 1 2
HO2 Hydroperoxy radical rOH 0.971   1.008 0.038 1 3
MgOH magnesium hydroxide rOH 0.940   0.978 0.038 1 3
MgH+ magnesium monohydride cation rMgH 1.652   1.690 0.038 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.462 0.038 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.539 0.039 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.305 0.039 1 2
BeCl beryllium monochloride rBeCl 1.797   1.836 0.039 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.127 0.039 2 7
CP Carbon monophosphide rC#P 1.562   1.602 0.040 1 2
H2CS Thioformaldehyde rC=S 1.611   1.652 0.041 1 2
AlN Aluminum nitride rN#Al 1.786   1.828 0.041 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
C3O2 Carbon suboxide rC=O 1.146   1.189 0.043 2 4
BH Boron monohydride rBH 1.232   1.275 0.043 1 2
H2Se Hydrogen selenide rSeH 1.460   1.503 0.043 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.215 0.043 1 2
AlO Aluminum monoxide rAlO 1.618   1.662 0.044 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.198 0.044 1 2
CF Fluoromethylidyne rCF 1.276   1.321 0.045 1 2
P2H4 H2PPH2 rPH 1.417   1.462 0.045 1 3
P2H4 H2PPH2 rPH 1.414   1.459 0.045 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.225 0.045 1 3
H2O Water rOH 0.958 ±0.000 1.003 0.045 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.722 0.046 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.189 0.047 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.249 0.047 2 4
CH3ONO Methyl nitrite rN=O 1.182   1.230 0.048 6 7
HS- mercapto anion rSH 1.343   1.391 0.048 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.463 0.048 1 2
SiN Silicon nitride rSiN 1.575   1.624 0.049 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.604 0.050 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.646 0.051 1 2
MgS magnesium sulfide rMgS 2.143   2.194 0.051 1 2
PO- phosphorus monoxide anion rOP 1.540   1.592 0.052 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.327 0.052 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.327 0.052 1 2
ClCN chlorocyanogen rCCl 1.629   1.682 0.053 1 2
HOBr Hypobromous acid rOH 0.961   1.015 0.054 1 2
HO2 Hydroperoxy radical rOO 1.331   1.385 0.054 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.076 0.055 1 2
NH Imidogen rNH 1.036   1.092 0.056 1 2
HS Mercapto radical rSH 1.341   1.397 0.056 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.974 0.057 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.300 0.057 1 2
OH Hydroxyl radical rOH 0.970   1.027 0.057 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.974 0.058 1 2
SiF silicon monofluoride rSiF 1.604   1.663 0.059 1 2
SiH3F monofluorosilane rSiF 1.595   1.655 0.060 1 2
FO Oxygen monofluoride rFO 1.354   1.414 0.060 1 2
SiH Silylidyne rSiH 1.520   1.580 0.060 1 2
HOBr Hypobromous acid rBrO 1.834   1.895 0.061 2 3
CS carbon monosulfide rC#S 1.535   1.596 0.061 1 2
F2O Difluorine monoxide rFO 1.405   1.466 0.061 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.668 0.061 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.354 0.062 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.867 0.063 8 9
BCl boron monochloride rBCl 1.719 ±0.000 1.784 0.064 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.731 0.065 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.839 0.065 1 3
NF nitrogen fluoride rNF 1.317   1.382 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
PN Phosphorus mononitride rP#N 1.491   1.557 0.066 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.825 0.067 1 2
AlH aluminum monohydride rAlH 1.648   1.716 0.068 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.580 0.071 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.881 0.071 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.877 0.073 5 8
HNO3 Nitric acid rNO 1.406   1.480 0.074 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.687 0.075 1 3
AlS Aluminum sulfide rAlS 2.029   2.104 0.075 1 2
IF Iodine monofluoride rFI 1.910   1.986 0.076 1 2
P2 Phosphorus diatomic rP#P 1.893   1.972 0.078 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.725 0.079 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.901 0.080 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.341 0.083 1 2
O2+ diatomic oxygen cation rOO 1.116   1.206 0.090 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.021 0.092 1 2
O2 Oxygen diatomic rO=O 1.208   1.302 0.094 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.630 0.096 1 2
SF Monosulfur monofluoride rSF 1.599   1.696 0.096 1 2
CH3ONO Methyl nitrite rNO 1.398   1.495 0.097 2 6
CH3NO3 Methyl nitrate rNO 1.402   1.499 0.097 1 4
OH- hydroxide anion rOH 0.964   1.061 0.097 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.595 0.098 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.793 0.104 1 2
PO Phosphorus monoxide rP=O 1.476   1.580 0.104 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.128 0.108 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.832 0.111 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.079 0.112 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.741 0.113 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.146 0.113 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.166 0.115 1 2
PS phosphorus sulfide rP=S 1.900   2.027 0.127 1 2
HOCl hypochlorous acid rClO 1.691   1.818 0.127 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.294 0.128 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.572 0.129 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.678 0.133 1 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.896 0.134 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.736 0.140 1 2
SO Sulfur monoxide rS=O 1.481   1.624 0.143 1 2
SSO Disulfur monoxide rS=O 1.456   1.603 0.147 1 2
CCl2 dichloromethylene rCCl 1.711   1.865 0.154 1 2
CCl carbon monochloride rCCl 1.649   1.806 0.157 1 2
Br2 Bromine diatomic rBrBr 2.281   2.438 0.157 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.287 0.163 1 5
ICl Iodine monochloride rClI 2.321 ±0.000 2.489 0.168 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.637 0.168 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.254 0.173 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.177 0.174 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.786 0.175 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.198 0.178 1 2
S2 Sulfur diatomic rS=S 1.889   2.072 0.183 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.319 0.183 1 2
CaCl calcium monochloride rClCa 2.437   2.643 0.206 1 2
SCl sulfur monochloride rSCl 1.975   2.186 0.211 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.226 0.213 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.206 0.218 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.621 0.221 2 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.826 0.228 1 2
SSO Disulfur monoxide rS=S 1.884   2.121 0.237 2 3
CaO Calcium monoxide rOCa 1.822   2.086 0.264 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.327 0.275 1 2
314 molecules.