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 CID/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.627 -0.118 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.710 -0.064 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
CuH Copper monohydride rCuH 1.463   1.419 -0.044 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.887 -0.039 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.526 -0.038 1 2
GeF Germanium monofluoride rFGe 1.745   1.712 -0.033 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
CN Cyano radical rC#N 1.172   1.149 -0.023 1 2
C2H Ethynyl radical rC#C 1.217   1.194 -0.023 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.092 -0.019 3 4
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.334 -0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.522 -0.014 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
CH3ONO Methyl nitrite rCH 1.102   1.089 -0.013 1 4
C6H5OCH3 Anisole rCO 1.399   1.386 -0.013 1 7
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.332 -0.013 2 3
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
ScH Scandium monohydride rScH 1.775 ±0.000 1.764 -0.011 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.081 -0.010 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.084 -0.008 2 7
C6H6 Fulvene rC=C 1.355 ±0.004 1.347 -0.008 3 5
Si2 Silicon diatomic rSiSi 2.246   2.239 -0.007 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.088 -0.007 2 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.102 -0.006 1 5
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.085 -0.006 3 9
LiO lithium oxide rLiO 1.688   1.682 -0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.331 -0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 4
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 2 6
CH3ONO Methyl nitrite rCH 1.090   1.085 -0.005 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 4 7
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.098 -0.004 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.087 -0.004 2 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.069 -0.004 5 8
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.662 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.097 -0.003 3 8
C2H5F fluoroethane rCH 1.095 ±0.007 1.092 -0.003 1 4
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.096 -0.003 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.112 -0.003 1 2
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
C6H6 Fulvene rCH 1.080 ±0.005 1.078 -0.002 5 11
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
CH2 Methylene rCH 1.085   1.084 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.735 -0.001 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.979 -0.001 6 8
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 -0.000 3 8
C6H6 Fulvene rCH 1.078 ±0.005 1.078 -0.000 3 9
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.096 0.000 1 5
CH2NN diazomethane rCH 1.075   1.076 0.001 1 4
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.545 0.001 3 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.468 0.001 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.089 0.003 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.484 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.082 0.004 3 8
CH3I methyl iodide rCH 1.084 ±0.003 1.089 0.005 1 3
C2 Carbon diatomic rC=C 1.243   1.247 0.005 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.085 0.005 1 9
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.091 0.005 3 5
C2H2 Acetylene rC#C 1.203   1.208 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.006 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
BN boron nitride rB=N 1.325   1.332 0.007 1 2
CH2NN diazomethane rC=N 1.300   1.307 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
CH3CH2O Ethoxy radical rCH 1.086   1.094 0.008 1 4
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.093 0.008 1 5
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH2NN diazomethane rN=N 1.139   1.148 0.009 2 3
CH3CH2O Ethoxy radical rCH 1.088   1.097 0.009 2 7
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.783 0.009 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.484 0.009 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.520 0.010 2 3
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.229 0.010 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.361 0.011 1 4
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.178 0.012 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.484 0.014 1 5
N3 azide radical rNN 1.181   1.196 0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.386 0.016 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.486 0.016 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.553 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
C6H5OCH3 Anisole rCO 1.433   1.450 0.017 7 8
CH3CH2CHO Propanal rCC 1.523   1.540 0.017 1 2
HClO4 perchloric acid rOH 0.980   0.999 0.019 3 6
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.492 0.021 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.545 0.021 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.447 0.021 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.238 0.021 2 5
HO2 Hydroperoxy radical rOH 0.971   0.994 0.023 1 3
BH Boron monohydride rBH 1.232   1.256 0.024 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.500 0.024 5 6
HS+ sulfur monohydride cation rSH 1.374   1.399 0.024 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.504 0.024 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.553 0.025 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.495 0.025 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.518 0.025 2 3
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.530 0.025 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.485 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.026 1 2
BO boron monoxide rB=O 1.205   1.230 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.535 0.026 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.424 0.026 1 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.353 0.027 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.719 0.027 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.385 0.027 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.592 0.027 3 4
FO Oxygen monofluoride rFO 1.354   1.382 0.028 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.580 0.029 3 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.346 0.030 1 3
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
H2O Water rOH 0.958 ±0.000 0.988 0.031 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.565 0.031 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.841 0.031 1 3
BF3 Borane, trifluoro- rBF 1.307   1.338 0.031 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.402 0.033 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.508 0.033 1 2
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.177 0.035 1 3
HOBr Hypobromous acid rOH 0.961   0.996 0.035 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.451 0.036 1 2
CH3ONO Methyl nitrite rCO 1.437   1.473 0.036 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.547 0.037 1 2
C5H8O Cyclopentanone rCC 1.504   1.541 0.037 2 3
H2Se Hydrogen selenide rSeH 1.460   1.498 0.038 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.221 0.039 6 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.332 0.040 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.242 0.040 2 4
OH Hydroxyl radical rOH 0.970   1.010 0.040 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.958 0.041 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.717 0.041 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.356 0.041 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.958 0.042 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.223 0.043 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.548 0.044 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.437 0.044 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.311 0.045 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.319 0.045 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.975 0.045 2 3
HS Mercapto radical rSH 1.341   1.386 0.046 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.553 0.046 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.461 0.047 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.637 0.047 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.455 0.048 2 3
SiF silicon monofluoride rSiF 1.604   1.653 0.048 1 2
GeH germylidene rGeH 1.588   1.637 0.049 1 2
CF Fluoromethylidyne rCF 1.276   1.326 0.050 1 2
SiH Silylidyne rSiH 1.520   1.570 0.050 1 2
H2CS Thioformaldehyde rC=S 1.611   1.661 0.050 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.926 0.051 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.697 0.051 1 2
CS carbon monosulfide rC#S 1.535   1.587 0.052 1 2
CH3ONO Methyl nitrite rNO 1.398   1.450 0.052 2 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.568 0.052 4 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.742 0.053 1 2
HS- mercapto anion rSH 1.343   1.397 0.054 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.998 0.056 1 2
Li2 Lithium diatomic rLiLi 2.673   2.731 0.058 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.780 0.059 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.670 0.061 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.658 0.062 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.717 0.065 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.989 0.065 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.506 0.066 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.993 0.068 1 4
IF Iodine monofluoride rFI 1.910   1.978 0.069 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.457 0.069 1 4
CH3I methyl iodide rCI 2.136 ±0.002 2.206 0.070 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.723 0.071 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.830 0.071 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.330 0.072 1 2
HOBr Hypobromous acid rBrO 1.834   1.906 0.072 2 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.434 0.073 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.244 0.073 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.125 0.074 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.669 0.075 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.962 0.075 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.009 0.075 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.790 0.077 1 4
As2 Arsenic diatomic rAs#As 2.103   2.180 0.078 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.541 0.079 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.581 0.079 1 2
O2+ diatomic oxygen cation rOO 1.116   1.196 0.080 1 2
SiC silicon monocarbide rCSi 1.722   1.803 0.082 1 2
AlC Aluminum carbide rC=Al 1.955   2.037 0.082 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.669 0.083 1 3
HO2 Hydroperoxy radical rOO 1.331   1.416 0.086 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.259 0.088 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.169 0.088 1 2
P2 Phosphorus diatomic rP#P 1.893   1.982 0.089 1 2
AlN Aluminum nitride rN#Al 1.786   1.876 0.089 1 2
O2 Oxygen diatomic rO=O 1.208   1.298 0.090 1 2
PO Phosphorus monoxide rP=O 1.476   1.568 0.092 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.593 0.093 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.632 0.093 1 5
SF Monosulfur monofluoride rSF 1.599   1.693 0.094 1 2
OH- hydroxide anion rOH 0.964   1.058 0.094 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.562 0.096 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.642 0.097 1 4
BrO Bromine monoxide rOBr 1.718   1.816 0.098 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.120 0.100 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.077 0.101 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.544 0.101 1 2
NaLi lithium sodium rLiNa 2.889   2.991 0.102 1 2
PO- phosphorus monoxide anion rOP 1.540   1.653 0.113 1 2
SO Sulfur monoxide rS=O 1.481   1.596 0.114 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.772 0.117 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.541 0.117 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.534 0.121 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.201 0.123 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.728 0.125 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.753 0.125 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.305 0.141 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.782 0.141 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.906 0.144 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.894 0.147 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.183 0.150 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.681 0.151 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.654 0.157 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.291 0.161 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.405 0.163 1 2
CCl2 dichloromethylene rCCl 1.711   1.885 0.174 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.481 0.179 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.007 0.182 1 2
As4 Arsenic tetramer rAsAs 2.435   2.622 0.187 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.805 0.194 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.208 0.206 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.877 0.211 1 2
PS phosphorus sulfide rP=S 1.900   2.121 0.221 1 2
CaO Calcium monoxide rOCa 1.822   2.044 0.222 1 2
SCl sulfur monochloride rSCl 1.975   2.197 0.222 1 2
Br2 Bromine diatomic rBrBr 2.281   2.504 0.223 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.195 0.228 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.549 0.229 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.706 0.237 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.379 0.243 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.959 0.245 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.660 0.246 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.657 0.253 1 4
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.273 0.261 1 2
CaCl calcium monochloride rClCa 2.437   2.699 0.262 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.327 0.268 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.865 0.272 1 2
I2 Iodine diatomic rII 2.665   2.938 0.272 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.265 0.277 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.195 0.303 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.396 0.356 1 3
287 molecules.