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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 SVWN/TZVP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.210 -0.300 2 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.432 -0.209 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.984 -0.094 1 2
P2+ phosphorus diatomic cation rPP 1.986   1.893 -0.092 1 2
Si2 Silicon diatomic rSiSi 2.246   2.156 -0.090 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.351 -0.081 8 10
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.406 -0.066 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.500 -0.060 3 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.492 -0.059 9 12
C4H5NO 3-Methylisoxazole rCC 1.514   1.455 -0.059 1 8
C5H10 2-Pentene, (E)- rCC 1.576   1.521 -0.055 11 15
C6H5OCH3 Anisole rCO 1.399   1.344 -0.055 1 7
C5H9N Pentanenitrile rCC 1.478   1.425 -0.053 4 6
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.455 -0.051 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.487 -0.049 1 5
LiCl- lithium chloride anion rLiCl 2.180   2.134 -0.046 1 2
Cu2 Copper diatomic rCuCu 2.220   2.175 -0.045 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.683 -0.041 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.492 -0.039 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.093 -0.037 2 7
C4H4N2 Succinonitrile rCC 1.561   1.526 -0.035 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.048 -0.035 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.047 -0.035 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.481 -0.034 4 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.456 -0.034 8 14
C6H5OCH3 Anisole rCO 1.433   1.399 -0.034 7 8
C3H4N2 1H-Pyrazole rCH 1.080   1.047 -0.033 3 4
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.412 -0.033 7 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.528 -0.033 1 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.476 -0.032 2 6
CH3COCl Acetyl Chloride rCC 1.506   1.475 -0.031 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.395 -0.031 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.441 -0.030 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.484 -0.028 2 5
NaLi lithium sodium rLiNa 2.889   2.861 -0.028 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.517 -0.027 3 4
C4H4N2 1,3-Diazine rC:N 1.350   1.323 -0.027 3 5
C9H8 Indene rCC 1.415 ±0.170 1.388 -0.027 1 2
C7H16 heptane rCC 1.534   1.507 -0.027 1 2
CH3CH2CHO Propanal rCC 1.509   1.484 -0.025 2 3
C5H8 Cyclopentene rCC 1.518   1.494 -0.024 2 4
CH3ONO Methyl nitrite rCO 1.437   1.413 -0.024 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.392 -0.023 3 4
C3H4O Cyclopropanone rCC 1.575   1.552 -0.023 3 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.475 -0.022 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.514 -0.022 1 2
C4H10O Ethoxy ethane rCC 1.517   1.495 -0.022 2 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.502 -0.022 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.195 -0.022 2 5
CH3CH2CHO Propanal rCC 1.523   1.502 -0.021 1 2
C4H4N2 Succinonitrile rCC 1.465   1.444 -0.021 1 3
NH2F monofluoroamine rNF 1.433   1.412 -0.021 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.493 -0.021 1 4
C5H10 2-Pentene, (Z)- rCH 1.058   1.037 -0.021 12 13
C3H3NO Oxazole rCO 1.370 ±0.002 1.349 -0.021 1 5
F2 Fluorine diatomic rFF 1.412   1.391 -0.021 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.510 -0.020 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.391 -0.020 1 2
C3H6O Propylene oxide rCC 1.513   1.494 -0.019 2 6
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.456 -0.019 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.068 -0.019 11 12
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.452 -0.019 1 5
C4H6 Cyclobutene rCC 1.517   1.498 -0.019 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.547 -0.018 3 4
C6H6 Fulvene rCC 1.476 ±0.008 1.458 -0.018 5 6
CH2NN diazomethane rC=N 1.300   1.282 -0.018 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.350 -0.018 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.327 -0.018 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.034 -0.017 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.333 -0.017 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.446 -0.017 2 3
FO Oxygen monofluoride rFO 1.354   1.337 -0.017 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.728 -0.017 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.485 -0.017 1 2
CuH Copper monohydride rCuH 1.463   1.446 -0.017 1 2
C5H5N Pyridine rC:C 1.400   1.384 -0.016 2 5
NaH sodium hydride rNaH 1.887 ±0.000 1.870 -0.016 1 2
C2H2O2 Ethanedial rCC 1.526   1.510 -0.016 1 2
CH3OCHO methyl formate rCO 1.437   1.422 -0.015 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.299 -0.015 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.100 -0.015 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.097 -0.015 1 5
C7H16 heptane rCH 1.121 ±0.007 1.107 -0.014 1 8
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.928 -0.014 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.384 -0.014 1 3
C4H6O Cyclobutanone rCC 1.556   1.542 -0.014 3 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.491 -0.014 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.456 -0.014 1 3
C2H2O2 Ethanedial rCH 1.132   1.118 -0.014 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.516 -0.013 7 10
CH2CHCH2CH3 1-Butene rCC 1.493   1.480 -0.013 2 3
C6H5OH phenol rC:C 1.398   1.385 -0.013 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.696 -0.013 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.516 -0.012 1 3
C4H10O Ethoxy ethane rCO 1.411   1.399 -0.012 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.338 -0.011 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.258 -0.011 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.350 -0.011 1 2
NF nitrogen fluoride rNF 1.317   1.306 -0.011 1 2
C4H6O Cyclobutanone rCC 1.527   1.517 -0.010 2 3
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.491 -0.010 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.102 -0.009 3 4
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
N3 azide radical rNN 1.181   1.172 -0.009 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.307 -0.009 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.926 -0.008 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.101 -0.008 2 8
HNCNH diiminomethane rC=N 1.224 ±0.001 1.216 -0.008 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.097 -0.008 2 5
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
F2O Difluorine monoxide rFO 1.405   1.397 -0.008 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.917 -0.008 1 4
As2 Arsenic diatomic rAs#As 2.103   2.095 -0.007 1 2
MgO magnesium oxide rMgO 1.749   1.742 -0.007 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.097 -0.007 1 7
AlN Aluminum nitride rN#Al 1.786   1.780 -0.007 1 2
NO3 Nitrogen trioxide rNO 1.238   1.231 -0.007 1 2
C6H5OH phenol rCO 1.364   1.358 -0.006 1 7
C5H10 2-Pentene, (E)- rCC 1.484   1.478 -0.006 4 11
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.512 -0.006 3 7
BCl boron monochloride rBCl 1.719 ±0.000 1.713 -0.006 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.382 -0.006 1 4
C4H6 Methylenecyclopropane rCC 1.457   1.451 -0.006 2 5
CN Cyano radical rC#N 1.172   1.166 -0.006 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.349 -0.006 3 5
C4H8O2 1,3-Dioxane rCO 1.393   1.387 -0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.196 -0.006 2 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.919 -0.005 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.137 -0.005 1 3
ClCN chlorocyanogen rCCl 1.629   1.624 -0.005 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.182 -0.005 1 3
O2+ diatomic oxygen cation rOO 1.116   1.112 -0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.799 -0.005 8 9
N2 Nitrogen diatomic rN#N 1.098   1.093 -0.005 1 2
CH3OCHO methyl formate rCO 1.334   1.330 -0.004 2 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.708 -0.004 2 6
CH3CH2CHO Propanal rCH 1.103   1.099 -0.004 1 6
C4H4N2 1,3-Diazine rCH 1.087   1.083 -0.004 1 7
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.547 -0.004 3 6
CH3ONO Methyl nitrite rN=O 1.182   1.178 -0.004 6 7
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.673 -0.003 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.174 -0.003 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.264 -0.003 1 2
C10H8 naphthalene rC:C 1.410   1.407 -0.003 2 3
NO+ nitric oxide cation rN=O 1.066   1.063 -0.003 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.788 -0.002 1 3
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.207 -0.002 1 6
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.873 -0.002 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.090 -0.002 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.924 -0.002 1 2
BN boron nitride rB=N 1.325   1.323 -0.002 1 2
O2 Oxygen diatomic rO=O 1.208   1.206 -0.002 1 2
CH2NN diazomethane rN=N 1.139   1.137 -0.002 2 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.336 -0.002 1 2
C8H8 cubane rCH 1.097   1.095 -0.002 1 9
C5H5N Pyridine rC:C 1.390   1.389 -0.001 3 5
CH3CH(NH2)COOH Alanine rCC 1.509   1.508 -0.001 2 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.719 -0.001 2 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.350 -0.001 1 4
CCl2O Phosgene rC=O 1.177   1.176 -0.001 1 2
ClCN chlorocyanogen rC#N 1.161   1.160 0.000 2 3
H2CS Thioformaldehyde rC=S 1.611   1.610 0.000 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.337 0.000 3 5
C2H2 Acetylene rC#C 1.203   1.202 0.000 1 2
CH3ONO Methyl nitrite rCH 1.102   1.102 0.000 1 4
C4H4N2 1,3-Diazine rCH 1.082   1.082 0.000 2 8
BrO Bromine monoxide rOBr 1.718   1.718 0.000 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.129 0.000 1 2
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.328 0.000 2 6
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
SiC silicon monocarbide rCSi 1.722   1.723 0.001 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.712 0.001 1 5
CP Carbon monophosphide rC#P 1.562   1.564 0.001 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.354 0.001 5 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.096 0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.768 0.001 1 4
LiOH lithium hydroxide rLiO 1.582   1.583 0.002 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.092 0.002 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
CH3CH2OH Ethanol rCH 1.098   1.100 0.002 1 6
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.934 0.002 1 2
MgS magnesium sulfide rMgS 2.143   2.144 0.002 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.174 0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
SiN Silicon nitride rSiN 1.575   1.577 0.002 1 2
CH3CH2CHO Propanal rCH 1.105   1.107 0.002 2 8
BO boron monoxide rB=O 1.205   1.207 0.002 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.093 0.003 1 3
BF3 Borane, trifluoro- rBF 1.307   1.310 0.003 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.476 0.003 1 3
CH2 Methylene rCH 1.085   1.088 0.003 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.004 1 3
HOBr Hypobromous acid rBrO 1.834   1.838 0.004 2 3
C2 Carbon diatomic rC=C 1.243   1.246 0.004 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.170 0.004 2 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.104 0.004 3 6
NS+ nitrogen sulfide cation rNS 1.440   1.444 0.004 1 2
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.539 0.004 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.094 0.004 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
CS carbon monosulfide rC#S 1.535   1.539 0.004 1 2
HNCO Isocyanic acid rC=O 1.164   1.168 0.004 3 4
MgOH magnesium hydroxide rMgO 1.767   1.771 0.004 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.083 0.004 3 9
BS boron sulfide rBS 1.609   1.614 0.005 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.263 0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.809 0.005 5 8
CH3ONO Methyl nitrite rCH 1.090   1.095 0.005 1 3
CH3ONO Methyl nitrite rNO 1.398   1.403 0.005 2 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.978 0.005 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.093 0.005 2 3
CH3CCH propyne rCH 1.096   1.101 0.005 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 7
HSe Selenium monohydride rSeH 1.475 ±0.010 1.480 0.005 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.105 0.005 1 11
C6H12 Cyclohexane rCH 1.101   1.107 0.006 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.103 0.006 5 6
CH3NO3 Methyl nitrate rCH 1.095   1.101 0.006 5 8
NH4+ ammonium cation rHN 1.029 ±0.000 1.034 0.006 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.769 0.006 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.098 0.006 5 7
CH3NC methyl isocyanide rCH 1.094   1.100 0.006 1 4
HNO3 Nitric acid rNO 1.406   1.412 0.006 1 2
GeO Germanium monoxide rOGe 1.625   1.631 0.006 1 2
CH2CO Ketene rCH 1.083   1.089 0.007 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.423 0.007 1 5
C3H8 Propane rCH 1.096   1.103 0.007 1 4
C4H10O Ethoxy ethane rCH 1.092   1.100 0.008 4 10
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
C4H6 Cyclobutene rCH 1.094   1.102 0.008 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
C5H8O Cyclopentanone rCC 1.504   1.512 0.008 2 3
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
CCl carbon monochloride rCCl 1.649   1.657 0.008 1 2
CH3OCHO methyl formate rCH 1.101   1.109 0.008 3 8
PN Phosphorus mononitride rP#N 1.491   1.499 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.100 0.008 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.524 0.008 10 13
C6H12 Cyclohexane rCH 1.093   1.102 0.009 1 13
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.101 0.009 3 9
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.786 0.009 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.099 0.009 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.104 0.009 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.180 0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.094 0.009 1 2
CH4 Methane rCH 1.087 ±0.001 1.096 0.009 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.099 0.009 2 7
C3H4O Methylketene rCH 1.083   1.092 0.009 2 5
CH3CH2CHO Propanal rCH 1.115   1.124 0.009 3 10
C4H6 Cyclobutene rCH 1.083   1.093 0.010 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
C4H10O Ethoxy ethane rCH 1.090   1.100 0.010 4 12
CCl2O Phosgene rCCl 1.737   1.746 0.010 2 3
AlO Aluminum monoxide rAlO 1.618   1.628 0.010 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.101 0.010 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.101 0.010 2 5
AlS Aluminum sulfide rAlS 2.029   2.039 0.010 1 2
P2 Phosphorus diatomic rP#P 1.893   1.903 0.010 1 2
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.100 0.010 9 11
C2H5N Aziridine rCH 1.083   1.093 0.010 3 5
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.617 0.010 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.101 0.010 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.708 0.011 1 3
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
C2H5N Aziridine rCH 1.084   1.095 0.011 3 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.331 0.011 1 2
BH+ boron monohydride cation rBH 1.215   1.226 0.011 1 2
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.177 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.100 0.011 9 10
CH3CHO Acetaldehyde rCH 1.114   1.125 0.011 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
CH3CH2Cl Ethyl chloride rCH 1.090   1.102 0.011 1 3
CH3CHO Acetaldehyde rCH 1.086   1.098 0.012 2 5
C3H7SH 1-Propanethiol rCH 1.090   1.102 0.012 8 10
CH3CH2OH Ethanol rCH 1.088   1.100 0.012 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.012 2 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.526 0.012 3 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.094 0.012 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.092 0.012 2 6
OH- hydroxide anion rOH 0.964   0.976 0.012 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.652 0.012 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.012 4 5
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
CH2NN diazomethane rCH 1.075   1.087 0.012 1 4
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
BeO beryllium oxide rBe=O 1.331   1.343 0.012 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
C4H10O Ethoxy ethane rCH 1.100   1.112 0.012 2 6
C2H3Cl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.100 0.013 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.520 0.013 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.104 0.013 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.098 0.013 2 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.511 0.014 1 2
Br2 Bromine diatomic rBrBr 2.281   2.295 0.014 1 2
B2 Boron diatomic rBB 1.590   1.604 0.014 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.776 0.014 1 3
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.051 0.014 1 2
BeS beryllium sulfide rBe=S 1.742   1.756 0.014 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.429 0.014 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.750 0.014 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.103 0.014 1 4
C3H4O Methylketene rCH 1.083   1.097 0.014 3 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.609 0.014 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.029 0.015 1 2
H2Se Hydrogen selenide rSeH 1.460   1.475 0.015 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.932 0.015 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.813 0.015 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.626 0.015 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.932 0.015 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.100 0.016 3 9
LiCl lithium chloride rLiCl 2.021 ±0.000 2.036 0.016 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.775 0.016 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
OH Hydroxyl radical rOH 0.970   0.986 0.016 1 2
DO Hydroxyl-d rDO 0.970   0.986 0.016 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
C6H5OH phenol rCH 1.076   1.093 0.017 3 10
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.073 0.017 6 7
HOBr Hypobromous acid rOH 0.961   0.978 0.017 1 2
C3O2 Carbon suboxide rC=O 1.146   1.163 0.017 2 4
CCl2 dichloromethylene rCCl 1.711   1.728 0.017 1 2
MgOH magnesium hydroxide rOH 0.940   0.957 0.017 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
PS phosphorus sulfide rP=S 1.900   1.917 0.017 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.629 0.017 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.115 0.017 3 5
MgH+ magnesium monohydride cation rMgH 1.652   1.669 0.017 1 2
PCl phosphorus chloride rPCl 2.018   2.035 0.017 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.344 0.018 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.440 0.018 5 14
PF5 Phosphorus pentafluoride rFP 1.577   1.595 0.018 1 5
PCl5 Phosphorus pentachloride rPCl 2.124   2.142 0.018 1 5
NH2CONH2 Urea rNH 0.998   1.016 0.018 4 8
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.104 0.018 3 5
HeH+ Helium hydride cation rHHe 0.790   0.808 0.018 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.843 0.018 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.947 0.018 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.098 0.019 1 9
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.793 0.019 1 3
BeH beryllium monohydride rBeH 1.343   1.361 0.019 1 2
SiH3Cl chlorosilane rSiH 1.475   1.494 0.019 1 3
SiH3F monofluorosilane rSiH 1.476   1.495 0.019 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.483 0.019 1 2
HS+ sulfur monohydride cation rSH 1.374   1.393 0.019 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.052 0.019 1 4
P2H4 Diphosphine rPH 1.417   1.436 0.019 1 3
HS- mercapto anion rSH 1.343   1.363 0.019 1 2
NH Imidogen rNH 1.036   1.056 0.019 1 2
C2H3 vinyl rCH 1.085   1.105 0.020 2 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.312 0.020 1 2
BeCl beryllium monochloride rBeCl 1.797   1.817 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.020 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.105 0.021 1 2
C3H7N Cyclopropylamine rCH 1.080   1.101 0.021 1 2
P2H4 Diphosphine rPH 1.414   1.435 0.021 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.041 0.021 1 3
CH Methylidyne rCH 1.120   1.141 0.021 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.470 0.021 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.531 0.022 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.296 0.022 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.296 0.022 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.152 0.022 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.729 0.023 1 2
PH+ phosphorus monohydride cation rPH 1.435   1.458 0.023 1 2
LiO lithium oxide rLiO 1.688   1.711 0.023 1 2
CH3CH2OH Ethanol rCH 1.086   1.109 0.023 2 8
D2 Deuterium diatomic rDD 0.742   0.765 0.023 1 2
BH Boron monohydride rBH 1.232   1.256 0.023 1 2
H2 Hydrogen diatomic rHH 0.741   0.765 0.024 1 2
HD Deuterium hydride rDH 0.741   0.765 0.024 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.160 0.024 1 2
HS Mercapto radical rSH 1.341   1.365 0.024 1 2
DS Mercapto-d rSD 1.341   1.365 0.024 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.467 0.024 1 2
BeF Beryllium monofluoride rBeF 1.361   1.386 0.025 1 2
PH phosphorus monohydride rPH 1.422   1.447 0.025 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.589 0.025 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.449 0.025 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.654 0.025 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.026 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.773 0.026 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.836 0.026 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.429 0.027 1 4
SCl sulfur monochloride rSCl 1.975   2.002 0.027 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.581 0.027 1 2
PO Phosphorus monoxide rP=O 1.476   1.503 0.027 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.683 0.029 1 2
C4H4N2 Pyridazine rCH 1.064   1.093 0.029 1 5
NH+ imidogen cation rNH 1.070 ±0.001 1.099 0.029 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.959 0.029 2 3
PF phosphorus monofluoride rFP 1.593   1.622 0.029 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.490 0.030 1 2
SiH3F monofluorosilane rSiF 1.595   1.625 0.030 1 2
MgF Magnesium monofluoride rMgF 1.750   1.780 0.030 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.497 0.030 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.345 0.030 1 2
SiH Silylidyne rSiH 1.520   1.551 0.031 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.119 0.031 2 5
MgH magnesium monohydride rMgH 1.730   1.761 0.032 1 2
S2 Sulfur diatomic rS=S 1.889   1.921 0.032 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.052 0.032 1 2
SiF silicon monofluoride rSiF 1.604   1.637 0.032 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.045 0.033 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.569 0.035 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.023 0.035 1 2
MgCl magnesium monochloride rMgCl 2.199   2.235 0.035 1 2
SO Sulfur monoxide rS=O 1.481   1.517 0.036 1 2
AlH aluminum monohydride rAlH 1.648   1.684 0.036 1 2
PO- phosphorus monoxide anion rOP 1.540   1.576 0.036 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.693 0.037 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.627 0.037 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.538 0.037 1 2
SSO Disulfur monoxide rS=O 1.456   1.494 0.038 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.542 0.038 1 2
SSO Disulfur monoxide rS=S 1.884   1.923 0.039 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.443 0.039 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.931 0.039 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.761 0.040 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.687 0.041 1 2
AlH+ aluminum monohydride cation rAlH 1.602   1.643 0.041 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.475 0.044 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.737 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
ClFO3 Perchloryl fluoride rCl=O 1.400   1.455 0.055 2 3
KH Potassium hydride rKH 2.243 ±0.001 2.303 0.061 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.893 0.072 1 2
Li2 Lithium diatomic rLiLi 2.673   2.746 0.073 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.157 0.077 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.748 0.081 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.597 0.084 9 10
KF Potassium Fluoride rKF 2.171 ±0.000 2.265 0.093 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.700 0.102 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.114 0.138 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.120 0.153 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.168 0.166 1 2
CaCl calcium monochloride rClCa 2.437   2.612 0.176 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.645 0.231 1 2
CaO Calcium monoxide rOCa 1.822   2.102 0.280 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 2.216 0.859 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 2.089 0.993 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   2.137 1.045 3 6
C3H3NO Oxazole rCH 1.075 ±0.001 2.142 1.067 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 2.203 1.128 4 7
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 2.357 1.255 1 6
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 2.450 1.372 3 8
C5H8O Methyl cyclopropyl ketone rCH 1.126   2.517 1.391 3 7
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 2.668 1.577 3 9
468 molecules.