National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at mPW1PW91/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.152 -0.094 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.198 -0.048 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C6H5OCH3 Anisole rCO 1.399   1.354 -0.045 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.493 -0.043 1 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.474 -0.041 4 5
LiCl- lithium chloride anion rLiCl 2.180   2.140 -0.040 1 2
F2 Fluorine diatomic rFF 1.412   1.378 -0.034 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.232 -0.033 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.747 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.105 -0.027 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.191 -0.026 2 5
C6H5OCH3 Anisole rCO 1.433   1.407 -0.026 7 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.086 -0.026 1 5
C7H16 heptane rCH 1.121 ±0.007 1.095 -0.026 1 8
C9H8 Indene rCC 1.415 ±0.170 1.389 -0.026 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 1.977 -0.026 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.506 -0.025 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.091 -0.024 2 6
C3H8O2 1,3-Propanediol rOH 0.980   0.957 -0.023 6 8
CH3ONO Methyl nitrite rNO 1.398   1.375 -0.023 2 6
F2O Difluorine monoxide rFO 1.405   1.383 -0.022 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.090 -0.021 3 4
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.477 -0.020 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.576 -0.020 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.090 -0.019 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.352 -0.018 1 2
O2+ diatomic oxygen cation rOO 1.116   1.098 -0.018 1 2
HO2 Hydroperoxy radical rOO 1.331   1.313 -0.018 1 2
C2H Ethynyl radical rC#C 1.217   1.199 -0.018 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.332 -0.018 1 4
HNO3 Nitric acid rNO 1.406   1.389 -0.017 1 2
C3H6O Propylene oxide rCC 1.513   1.496 -0.017 2 6
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.328 -0.017 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.454 -0.017 1 2
C5H8 Cyclopentene rCC 1.518   1.501 -0.017 2 4
CH3COCl Acetyl Chloride rCC 1.506   1.490 -0.016 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.410 -0.016 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.204 -0.015 1 4
C3H4O Cyclopropanone rCC 1.575   1.560 -0.015 3 4
P2+ phosphorus dimer cation rPP 1.986   1.971 -0.015 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.300 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.076 -0.014 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.384 -0.014 1 3
O2 Oxygen diatomic rO=O 1.208   1.194 -0.014 1 2
HOBr Hypobromous acid rBrO 1.834   1.821 -0.013 2 3
As2 Arsenic diatomic rAs#As 2.103   2.089 -0.013 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.335 -0.013 1 2
C7H16 heptane rCC 1.534   1.521 -0.013 1 2
CH3ONO Methyl nitrite rCH 1.102   1.089 -0.013 1 4
CH2NN diazomethane rC=N 1.300   1.287 -0.013 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.427 -0.013 1 2
CN Cyano radical rC#N 1.172   1.160 -0.012 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
NF nitrogen fluoride rNF 1.317   1.305 -0.012 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.256 -0.012 1 2
N3 azide radical rNN 1.181   1.169 -0.012 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.130 -0.012 1 3
NO+ nitric oxide cation rN=O 1.066   1.054 -0.012 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.512 -0.012 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.399 -0.012 1 2
CH3ONO Methyl nitrite rCO 1.437   1.426 -0.011 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.191 -0.011 2 4
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
BeO beryllium oxide rBe=O 1.331   1.320 -0.011 1 2
CH2NN diazomethane rN=N 1.139   1.128 -0.011 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.554 -0.011 3 4
HClO4 perchloric acid rHO 0.980   0.969 -0.011 3 6
C3H7SH 1-Propanethiol rCC 1.529   1.519 -0.010 7 10
CH3CH2CHO Propanal rCC 1.509   1.499 -0.010 2 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.378 -0.010 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.345 -0.010 3 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.526 -0.010 1 2
BH+ boron monohydride cation rHB 1.215   1.205 -0.010 1 2
BN boron nitride rB=N 1.325   1.315 -0.010 1 2
OCSe Carbonyl selenide rC=O 1.159   1.149 -0.010 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.178 -0.009 1 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.091 -0.009 5 11
C6H6 Fulvene rCC 1.476 ±0.008 1.467 -0.009 5 6
ClCN chlorocyanogen rC#N 1.161   1.152 -0.009 2 3
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.009 1 2
C4H6 Cyclobutene rCC 1.517   1.508 -0.009 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.106 -0.009 1 2
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
CP Carbon monophosphide rC#P 1.562   1.554 -0.009 1 2
N2 Nitrogen diatomic rN#N 1.098   1.089 -0.009 1 2
C6H5OH phenol rC:C 1.398   1.389 -0.009 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.599 -0.008 1 2
CH3CH2CHO Propanal rCC 1.523   1.515 -0.008 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.308 -0.008 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.458 -0.008 2 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.536 -0.008 3 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.174 -0.008 6 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.217 -0.008 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.169 -0.008 1 2
PN Phosphorus mononitride rP#N 1.491   1.483 -0.007 1 2
C2H2 Acetylene rC#C 1.203   1.195 -0.007 1 2
As4 Arsenic tetramer rAsAs 2.435   2.428 -0.007 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.093 -0.007 3 6
P2 Phosphorus diatomic rP#P 1.893   1.886 -0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.603 -0.007 1 2
CF Fluoromethylidyne rCF 1.276   1.269 -0.007 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.767 -0.007 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.935 -0.007 1 2
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
C6H5OH phenol rCO 1.364   1.358 -0.006 1 7
SiN Silicon nitride rSiN 1.575   1.569 -0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.464 -0.006 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.819 -0.006 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.467 -0.006 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.091 -0.006 5 6
CH2CO Ketene rC=O 1.162   1.156 -0.006 2 3
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.083 -0.005 2 3
CCl2O Phosgene rC=O 1.177   1.171 -0.005 1 2
CH3NC methyl isocyanide rCH 1.094   1.089 -0.005 1 4
CH3ONO Methyl nitrite rCH 1.090   1.085 -0.005 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.332 -0.005 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.470 -0.005 1 2
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
C6H6 Fulvene rCC 1.470 ±0.004 1.465 -0.005 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.530 -0.005 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.523 -0.005 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
SH+ sulfur monohydride cation rHS 1.374   1.370 -0.005 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.288 -0.004 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.124 -0.004 1 2
HOCl hypochlorous acid rClO 1.691   1.687 -0.004 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.755 -0.004 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.033 -0.004 1 2
BO boron monoxide rB=O 1.205   1.201 -0.004 1 2
CH3OCHO methyl formate rCH 1.101   1.097 -0.004 3 8
CH3CHS Thioacetaldehyde rCH 1.098   1.094 -0.004 2 6
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
C3H6 Cyclopropane rCC 1.501   1.497 -0.004 1 2
CH3OCHO methyl formate rCO 1.334   1.330 -0.004 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.673 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
HNCO Isocyanic acid rC=O 1.164   1.161 -0.003 3 4
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.074 -0.003 1 2
BrO Bromine monoxide rOBr 1.718   1.715 -0.003 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.807 -0.003 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.092 -0.003 1 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.689 -0.003 1 2
C4H6 Cyclobutene rCH 1.094   1.091 -0.003 3 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.097 -0.003 1 11
LiO lithium oxide rLiO 1.688   1.686 -0.003 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.164 -0.002 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.544 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
ClCN chlorocyanogen rCCl 1.629   1.627 -0.002 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.468 -0.002 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.495 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.090 -0.002 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.002 1 2
C10H8 naphthalene rC:C 1.410   1.408 -0.002 2 3
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
CS carbon monosulfide rC#S 1.535   1.533 -0.002 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.164 -0.002 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 8
SO+ sulfur monoxide cation rO=S 1.424   1.422 -0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.550 -0.001 3 6
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.191 -0.001 2 4
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C6H5OH phenol rCH 1.082   1.081 -0.001 4 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.091 -0.001 3 9
PS phosphorus sulfide rP=S 1.900   1.899 -0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.708 -0.001 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
C2H5N Aziridine rCH 1.084   1.083 -0.001 3 6
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.789 -0.001 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.089 -0.001 9 11
C2H5F fluoroethane rCC 1.505 ±0.007 1.504 -0.001 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
H2O Water rOH 0.958 ±0.000 0.957 -0.000 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.443 -0.000 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.804 -0.000 8 9
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.628 -0.000 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 -0.000 5 11
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 -0.000 2 6
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.917 -0.000 1 2
BS boron sulfide rBS 1.609   1.609 0.000 1 2
C6H5OH phenol rCH 1.084   1.084 0.000 2 9
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 0.000 1 4
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
C3H7SH 1-Propanethiol rCH 1.092   1.092 0.000 5 7
HO2 Hydroperoxy radical rOH 0.971   0.971 0.000 1 3
PH+ phosphorus monohydride cation rHP 1.435   1.436 0.000 1 2
CH2NN diazomethane rHC 1.075   1.075 0.000 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.493 0.000 2 3
C6H6 Fulvene rCH 1.078 ±0.005 1.078 0.000 3 9
CHONH2 formamide rNH 1.001   1.001 0.000 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.089 0.000 9 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.087 0.000 2 7
DO Hydroxyl-d rDO 0.970   0.970 0.001 1 2
OH Hydroxyl radical rOH 0.970   0.970 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.259 0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.925 0.001 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.001 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.458 0.001 2 5
NH Imidogen rNH 1.036   1.038 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.092 0.001 1 3
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
Br2 Bromine diatomic rBrBr 2.281   2.283 0.002 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.721 0.002 1 2
D2 Deuterium diatomic rDD 0.742   0.743 0.002 1 2
HD Deuterium hydride rDH 0.741   0.743 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.023 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
P2H4 H2PPH2 rPH 1.417   1.419 0.002 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.110 0.002 1 5
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH3CH2OH Ethanol rCH 1.088   1.090 0.002 1 5
BF3 Borane, trifluoro- rBF 1.307   1.310 0.003 1 2
C2 Carbon diatomic rC=C 1.243   1.245 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
C3H3NO Oxazole rCO 1.357   1.361 0.003 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.090 0.003 1 2
SF Monosulfur monofluoride rSF 1.599   1.603 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.513 0.004 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.140 0.004 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.725 0.004 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.418 0.004 1 2
PO Phosphorus monoxide rP=O 1.476   1.480 0.004 1 2
CH Methylidyne rCH 1.120   1.124 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
P2H4 H2PPH2 rPH 1.414   1.419 0.005 1 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.279 0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.005 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.419 0.005 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.075 0.005 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.741 0.005 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.897 0.005 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.469 0.005 1 2
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
H2Se Hydrogen selenide rHSe 1.460   1.465 0.005 1 2
CCl2 dichloromethylene rCCl 1.711   1.717 0.005 1 2
SiH3F monofluorosilane rSiH 1.476   1.482 0.006 1 3
SiH3Cl chlorosilane rSiH 1.475   1.481 0.006 1 3
CCl carbon monochloride rCCl 1.649   1.655 0.006 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.332 0.006 1 2
CCl2O Phosgene rCCl 1.737   1.742 0.006 2 3
CH3NHCH3 Dimethylamine rCH 1.084   1.090 0.006 3 9
HBr+ hydrogen bromide cation rHBr 1.448   1.454 0.006 1 2
BeH beryllium monohydride rBeH 1.343   1.348 0.006 1 2
C6H5OH phenol rCH 1.076   1.082 0.006 3 10
MgH+ magnesium monohydride cation rHMg 1.652   1.658 0.006 1 2
BH Boron monohydride rBH 1.232   1.239 0.006 1 2
SH Mercapto radical rSH 1.341   1.347 0.006 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.936 0.006 1 2
DS Mercapto-d rSD 1.341   1.347 0.006 1 2
PH phosphorus monohydride rPH 1.422   1.429 0.007 1 2
S2 Sulfur diatomic rS=S 1.889   1.896 0.007 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.805 0.007 1 4
Cl2 Chlorine diatomic rClCl 1.988   1.995 0.007 1 2
SSO Disulfur monoxide rS=O 1.456   1.463 0.007 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.473 0.007 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.648 0.007 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.087 0.007 1 9
HCl+ hydrogen chloride cation rHCl 1.315   1.322 0.007 1 2
SO Sulfur monoxide rS=O 1.481   1.488 0.007 1 2
AlS Aluminum sulfide rAlS 2.029   2.037 0.008 1 2
PCl phosphorus chloride rPCl 2.018   2.026 0.008 1 2
C3H7N Cyclopropylamine rCH 1.080   1.088 0.008 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.754 0.009 1 2
SCl sulfur monochloride rSCl 1.975   1.984 0.009 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
AlN Aluminum nitride rN#Al 1.786   1.795 0.009 1 2
PF phosphorus monofluoride rFP 1.593   1.602 0.009 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.520 0.009 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.620 0.009 1 2
GeH germylidene rHGe 1.588   1.597 0.009 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.518 0.009 2 3
AlO Aluminum monoxide rAlO 1.618   1.627 0.009 1 2
SSO Disulfur monoxide rS=S 1.884   1.894 0.010 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.814 0.010 5 8
NaH sodium hydride rNaH 1.887 ±0.000 1.896 0.010 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.785 0.010 1 2
PO- phosphorus monoxide anion rOP 1.540   1.550 0.010 1 2
CH3CH2OH Ethanol rCH 1.086   1.097 0.011 2 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.937 0.011 1 2
SiH Silylidyne rSiH 1.520   1.533 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.659 0.013 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.775 0.013 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.608 0.014 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.616 0.014 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 1.427 0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.522 0.015 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.516 0.015 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.416 0.016 2 3
SiF silicon monofluoride rSiF 1.604   1.620 0.016 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.520 0.016 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.180 0.016 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.104 0.016 2 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.706 0.017 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.562 0.017 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
AlH aluminum monohydride rAlH 1.648   1.666 0.018 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.379 0.018 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.039 0.019 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.610 0.020 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.632 0.020 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.676 0.021 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.525 0.023 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.427 0.023 1 4
B2 Boron diatomic rBB 1.590   1.614 0.024 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.772 0.025 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.155 0.025 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.561 0.031 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.632 0.034 1 2
NaLi lithium sodium rLiNa 2.889   2.930 0.041 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.131 0.050 1 2
Li2 Lithium diatomic rLiLi 2.673   2.732 0.059 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.277 0.237 1 3
C3H3NO Oxazole rCH 1.075   1.382 0.307 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.399 0.312 1 2
366 molecules.