National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3PW91/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.592 -0.096 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.523 -0.053 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.514 -0.046 3 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.201 -0.045 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.731 -0.044 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
KF Potassium Fluoride rKF 2.171 ±0.000 2.130 -0.041 1 2
C6H5OCH3 Anisole rCO 1.399   1.359 -0.040 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.433 -0.039 6 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.498 -0.038 1 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.484 -0.031 4 5
LiCl- lithium chloride anion rLiCl 2.180   2.149 -0.031 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.346 -0.031 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.531 -0.030 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.240 -0.024 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.490 -0.024 3 9
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.491 -0.023 1 8
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.483 -0.023 1 5
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C6H5OCH3 Anisole rCO 1.433   1.411 -0.022 7 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.195 -0.022 2 5
C9H8 Indene rCC 1.415 ±0.170 1.394 -0.021 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.510 -0.021 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.493 -0.020 9 10
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
CuH Copper monohydride rHCu 1.463   1.443 -0.020 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.531 -0.020 9 12
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.414 -0.018 4 6
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.949 -0.018 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.333 -0.017 3 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.428 -0.017 7 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.351 -0.017 1 2
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.094 -0.015 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.090 -0.015 2 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.355 -0.015 1 2
FO Oxygen monofluoride rFO 1.354   1.340 -0.015 1 2
O2+ diatomic oxygen cation rOO 1.116   1.102 -0.014 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.461 -0.014 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.516 -0.014 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.504 -0.014 3 7
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.337 -0.013 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.316 -0.013 1 7
C2H Ethynyl radical rC#C 1.217   1.203 -0.013 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.458 -0.013 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.207 -0.012 1 4
C3H6O Propylene oxide rCC 1.513   1.501 -0.012 2 6
CaH Calcium monohydride rHCa 2.003 ±0.000 1.990 -0.012 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.403 -0.012 3 4
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.964 -0.012 1 2
C5H8 Cyclopentene rCC 1.518   1.506 -0.012 2 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.333 -0.012 2 3
P2+ phosphorus dimer cation rPP 1.986   1.974 -0.012 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.415 -0.011 1 2
C3H4O Cyclopropanone rCC 1.575   1.564 -0.011 3 4
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.079 -0.011 1 3
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
CH3ONO Methyl nitrite rNO 1.398   1.387 -0.011 2 6
C3H4N2 1H-Imidazole rCN 1.382   1.371 -0.011 1 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.334 -0.011 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.496 -0.010 1 2
C4H10O Methyl propyl ether rCO 1.413   1.403 -0.010 1 9
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.304 -0.010 1 2
C5H5N Pyridine rC:C 1.400   1.390 -0.010 2 5
NO3 Nitrogen trioxide rNO 1.238   1.228 -0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.502 -0.010 2 5
F2O Difluorine monoxide rFO 1.405   1.395 -0.010 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.498 -0.010 2 6
HO2 Hydroperoxy radical rOO 1.331   1.321 -0.010 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.422 -0.010 8 10
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
O2 Oxygen diatomic rO=O 1.208   1.199 -0.009 1 2
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
BeO beryllium oxide rBe=O 1.331   1.322 -0.009 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.179 -0.008 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.403 -0.008 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.008 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.432 -0.008 1 2
Cu2 Copper dimer rCuCu 2.220   2.211 -0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.134 -0.008 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.341 -0.008 1 2
LiOH lithium hydroxide rLiO 1.582   1.574 -0.008 1 2
HClO4 perchloric acid rHO 0.980   0.972 -0.008 3 6
C7H16 heptane rCC 1.534   1.527 -0.007 1 2
BN boron nitride rB=N 1.325   1.318 -0.007 1 2
NF nitrogen fluoride rNF 1.317   1.310 -0.007 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.380 -0.007 1 4
NO+ nitric oxide cation rN=O 1.066   1.058 -0.007 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.261 -0.007 1 2
BH+ boron monohydride cation rHB 1.215   1.208 -0.007 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.391 -0.007 1 3
CN Cyano radical rC#N 1.172   1.165 -0.007 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
CH3ONO Methyl nitrite rCO 1.437   1.431 -0.006 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.559 -0.006 3 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.518 -0.006 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.196 -0.006 2 4
C3H7SH 1-Propanethiol rCC 1.529   1.523 -0.006 7 10
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.109 -0.006 1 2
C4H10O Methyl propyl ether rCC 1.530   1.524 -0.006 5 13
OCSe Carbonyl selenide rC=O 1.159   1.153 -0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
N3 azide radical rNN 1.181   1.176 -0.005 1 2
HNO3 Nitric acid rNO 1.406   1.401 -0.005 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.471 -0.005 5 6
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.492 -0.005 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.350 -0.005 3 5
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
ClCN chlorocyanogen rC#N 1.161   1.156 -0.005 2 3
CP Carbon monophosphide rC#P 1.562   1.557 -0.005 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.010 -0.005 1 2
C4H10O Ethoxy ethane rCC 1.517   1.512 -0.005 2 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.921 -0.005 1 2
CH3OCHO methyl formate rCO 1.437   1.433 -0.004 1 2
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
CCl2O Phosgene rC=O 1.177   1.172 -0.004 1 2
C4H10O Methyl propyl ether rCH 1.107   1.103 -0.004 10 11
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.083 -0.004 11 12
HNCNH diiminomethane rC=N 1.224 ±0.001 1.220 -0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
SiN Silicon nitride rSiN 1.575   1.571 -0.004 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.462 -0.004 2 3
CH3CH2CHO Propanal rCC 1.523   1.519 -0.004 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
C4H6O Cyclobutanone rCC 1.556   1.552 -0.004 3 5
CH3ONO Methyl nitrite rN=O 1.182   1.179 -0.003 6 7
PN Phosphorus mononitride rP#N 1.491   1.487 -0.003 1 2
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH2NN diazomethane rN=N 1.139   1.136 -0.003 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.174 -0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
C6H5OH phenol rCO 1.364   1.361 -0.003 1 7
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
CuO Copper Monoxide rCuO 1.724 ±0.000 1.721 -0.003 1 2
C2H2 Acetylene rC#C 1.203   1.200 -0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
BO boron monoxide rB=O 1.205   1.202 -0.003 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.375 -0.003 3 9
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.413 -0.003 1 5
C3H4N2 1H-Imidazole rCN 1.364   1.362 -0.003 8 9
N2 Nitrogen diatomic rN#N 1.098   1.095 -0.003 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.543 -0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.094 -0.003 5 6
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.512 -0.002 1 4
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.314 -0.002 1 3
P2 Phosphorus diatomic rP#P 1.893   1.891 -0.002 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.080 -0.002 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.468 -0.002 1 5
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
SH+ sulfur monohydride cation rHS 1.374   1.373 -0.002 1 2
CH2CO Ketene rC=O 1.162   1.160 -0.002 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.081 -0.002 5 6
As2 Arsenic diatomic rAs#As 2.103   2.101 -0.002 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.542 -0.002 3 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
KH Potassium hydride rHK 2.243 ±0.001 2.241 -0.001 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.127 -0.001 1 2
C4H10O Methyl propyl ether rCH 1.093   1.092 -0.001 5 6
CuF Copper monofluoride rCuF 1.745 ±0.000 1.744 -0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
C4H10O Ethoxy ethane rCO 1.411   1.410 -0.001 1 2
CH3OCHO methyl formate rCH 1.101   1.100 -0.001 3 8
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.434 -0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.275 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.079 -0.001 3 4
C6H6 Fulvene rCC 1.470 ±0.004 1.469 -0.001 1 3
CH3CH2CHO Propanal rCH 1.115   1.114 -0.001 3 10
CH3CHS Thioacetaldehyde rCH 1.098   1.098 -0.000 2 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 -0.000 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.090 -0.000 2 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 -0.000 1 4
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
BeS beryllium sulfide rBe=S 1.742   1.742 0.000 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.528 0.000 1 3
HNCO Isocyanic acid rC=O 1.164   1.164 0.000 3 4
C3H4N2 1H-Imidazole rCH 1.079   1.079 0.000 3 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.338 0.001 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.001 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.464 0.001 2 3
C4H10O Methyl propyl ether rCC 1.516   1.517 0.001 10 13
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.093 0.001 1 3
C4H6 Cyclobutene rCH 1.094   1.095 0.001 3 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.565 0.001 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.071 0.001 1 2
C4H10O Methyl propyl ether rCH 1.099   1.100 0.001 1 2
CH3OCHO methyl formate rCO 1.334   1.336 0.002 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.678 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
C4H10O Ethoxy ethane rCH 1.092   1.094 0.002 4 10
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.002 1 2
C5H5N Pyridine rC:C 1.390   1.392 0.002 3 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.194 0.002 2 4
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.339 0.002 3 5
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 8
C4H10O Methyl propyl ether rCH 1.094   1.096 0.002 13 14
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.472 0.002 1 2
D2 Deuterium diatomic rDD 0.742   0.744 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.744 0.002 1 2
HD Deuterium hydride rDH 0.741   0.744 0.002 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
CH3I methyl iodide rCH 1.084 ±0.003 1.086 0.002 1 3
C4H10O Methyl propyl ether rCO 1.408   1.410 0.002 9 10
C3H4N2 1H-Imidazole rCH 1.079   1.081 0.002 7 8
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
C3H6 Cyclopropane rCC 1.501   1.503 0.002 1 2
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.092 0.002 9 11
C4H10O Ethoxy ethane rCH 1.100   1.103 0.003 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
C4H10O Methyl propyl ether rCH 1.091   1.094 0.003 5 8
C6H12 Cyclohexane rCH 1.093   1.096 0.003 1 13
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
C4H10O Ethoxy ethane rCH 1.090   1.093 0.003 4 12
C3H7SH 1-Propanethiol rCH 1.090   1.093 0.003 8 10
C2H5F fluoroethane rCC 1.505 ±0.007 1.508 0.003 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.087 0.003 2 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
C6H5OH phenol rCH 1.082   1.085 0.003 4 11
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.828 0.003 1 2
C3H4N2 1H-Imidazole rCH 1.078   1.081 0.003 5 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.092 0.003 9 10
C4H6 Cyclobutene rCH 1.083   1.086 0.003 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
C2H5N Aziridine rCH 1.084   1.088 0.004 3 6
C4H10O Propane, 2-methoxy- rCO 1.422   1.426 0.004 5 14
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.004 4 5
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.084 0.004 5 11
CS carbon monosulfide rC#S 1.535   1.539 0.004 1 2
CHONH2 formamide rNH 1.001   1.005 0.004 3 6
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.332 0.004 2 6
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.170 0.004 2 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.520 0.004 10 13
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
ClCN chlorocyanogen rCCl 1.629   1.633 0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
CH2NN diazomethane rHC 1.075   1.079 0.004 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
C6H5OH phenol rCH 1.084   1.089 0.005 2 9
C6H6 Fulvene rCH 1.078 ±0.005 1.083 0.005 3 9
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.556 0.005 3 6
CHClCCl2 Trichloroethylene rCCl 1.712   1.717 0.005 2 6
DO Hydroxyl-d rDO 0.970   0.974 0.005 1 2
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
OH Hydroxyl radical rOH 0.970   0.974 0.005 1 2
MgO magnesium oxide rMgO 1.749   1.754 0.005 1 2
BS boron sulfide rBS 1.609   1.614 0.005 1 2
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.084 0.005 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.005 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.083 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.498 0.005 2 3
NH Imidogen rNH 1.036   1.042 0.005 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.540 0.005 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.298 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
C4H4N2 1,3-Diazine rCH 1.082   1.088 0.006 2 8
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.086 0.006 2 6
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.027 0.006 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.114 0.006 1 5
SiH3Cl chlorosilane rSiH 1.475   1.481 0.006 1 3
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
C4H6O Cyclobutanone rCC 1.527   1.533 0.006 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.449 0.006 1 2
As4 Arsenic tetramer rAsAs 2.435   2.441 0.006 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.503 0.006 1 2
C3H3NO Oxazole rCO 1.357   1.364 0.006 1 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.497 0.007 8 14
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.480 0.007 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.094 0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.483 0.007 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.007 1 2
P2H4 H2PPH2 rPH 1.417   1.424 0.007 1 3
PS phosphorus sulfide rP=S 1.900   1.907 0.007 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.410 0.008 1 4
BF3 Borane, trifluoro- rBF 1.307   1.315 0.008 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.465 0.008 2 5
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.603 0.008 1 2
P2H4 H2PPH2 rPH 1.414   1.422 0.008 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.615 0.008 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.335 0.008 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.432 0.008 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.483 0.008 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.094 0.008 3 5
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.267 0.009 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.518 0.009 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.728 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.813 0.009 8 9
CH Methylidyne rCH 1.120   1.129 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.180 0.009 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.088 0.009 3 9
BeH beryllium monohydride rBeH 1.343   1.352 0.009 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.729 0.009 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
CaCl calcium monochloride rClCa 2.437   2.446 0.010 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.800 0.010 1 3
C5H8 Spiropentane rCC 1.470   1.480 0.010 1 2
AlS Aluminum sulfide rAlS 2.029   2.039 0.010 1 2
C6H5OH phenol rCH 1.076   1.086 0.010 3 10
AlN Aluminum nitride rN#Al 1.786   1.797 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
HCl+ hydrogen chloride cation rHCl 1.315   1.325 0.011 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.359 0.011 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
PH phosphorus monohydride rPH 1.422   1.433 0.011 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.936 0.011 1 4
BeCl beryllium chloride rBeCl 1.797   1.808 0.011 1 2
MgS magnesium sulfide rMgS 2.143   2.154 0.011 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.011 1 9
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.775 0.011 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.887 0.012 1 2
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
PO Phosphorus monoxide rP=O 1.476   1.488 0.013 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.614 0.013 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
C3O2 Carbon suboxide rC=O 1.146   1.159 0.013 2 4
PO2 Phosphorus dioxide rP=O 1.467   1.480 0.013 1 2
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
BH Boron monohydride rBH 1.232   1.246 0.013 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.938 0.014 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.900 0.014 1 2
BeF Beryllium monofluoride rBeF 1.361   1.375 0.014 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.834 0.014 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.518 0.014 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.654 0.014 1 2
SH Mercapto radical rSH 1.341   1.355 0.015 1 2
C4H10O Methyl propyl ether rCH 1.086   1.101 0.015 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.611 0.015 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.289 0.015 1 2
DS Mercapto-d rSD 1.341   1.355 0.015 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.320 0.015 2 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.289 0.015 1 2
OH- hydroxide anion rOH 0.964   0.979 0.015 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.397 0.015 1 4
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.052 0.015 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.463 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.067 0.016 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.182 0.016 1 2
SiH Silylidyne rSiH 1.520   1.537 0.016 1 2
AlO Aluminum monoxide rAlO 1.618   1.634 0.017 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.370 0.017 5 10
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.594 0.017 1 5
KCl Potassium Chloride rKCl 2.667 ±0.000 2.684 0.017 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.669 0.017 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.501 0.017 4 11
AsH3 Arsine rHAs 1.511 ±0.000 1.528 0.017 1 2
H2Se Hydrogen selenide rHSe 1.460   1.478 0.018 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.018 1 2
CCl2O Phosgene rCCl 1.737   1.755 0.018 2 3
GeH germylidene rHGe 1.588   1.607 0.019 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.070 0.019 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.796 0.019 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.823 0.019 5 8
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.053 0.020 1 4
AlH aluminum monohydride rAlH 1.648   1.668 0.020 1 2
SSO Disulfur monoxide rS=O 1.456   1.476 0.020 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.156 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.067 0.020 1 3
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.434 0.021 1 2
PO- phosphorus monoxide anion rOP 1.540   1.561 0.021 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.041 0.021 1 3
C4H4N2 Pyridazine rCH 1.064   1.085 0.021 1 5
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
HOBr Hypobromous acid rBrO 1.834   1.856 0.022 2 3
MgH magnesium monohydride rMgH 1.730   1.752 0.022 1 2
CCl2 dichloromethylene rCCl 1.711   1.733 0.022 1 2
CCl carbon monochloride rCCl 1.649   1.672 0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.529 0.022 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.798 0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.912 0.023 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.438 0.024 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.954 0.024 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.786 0.024 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.526 0.024 1 2
SiH3F monofluorosilane rSiF 1.595   1.619 0.024 1 2
SO Sulfur monoxide rS=O 1.481   1.506 0.024 1 2
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.579 0.025 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.637 0.026 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.824 0.026 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.387 0.026 1 2
Br2 Bromine diatomic rBrBr 2.281   2.308 0.027 1 2
PF phosphorus monofluoride rFP 1.593   1.620 0.027 1 2
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.089 0.027 1 2
SiF silicon monofluoride rSiF 1.604   1.632 0.028 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.637 0.028 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.459 0.028 1 2
HOCl hypochlorous acid rClO 1.691   1.719 0.029 1 3
GeF Germanium monofluoride rF-Ge 1.745   1.774 0.029 1 2
PCl phosphorus chloride rPCl 2.018   2.046 0.029 1 2
Si2 Silicon diatomic rSiSi 2.246   2.276 0.030 1 2
SF Monosulfur monofluoride rSF 1.599   1.630 0.030 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.161 0.030 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.565 0.031 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.531 0.031 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.621 0.031 1 2
BrO Bromine monoxide rOBr 1.718   1.749 0.031 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.842 0.032 1 3
MgF Magnesium monofluoride rMgF 1.750   1.782 0.032 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.780 0.033 1 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.091 0.033 12 13
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.688 0.033 1 2
MgOH magnesium hydroxide rMgO 1.767   1.800 0.033 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.807 0.033 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.645 0.034 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.771 0.035 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.198 0.035 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.055 0.035 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.926 0.035 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.504 0.035 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.171 0.035 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.796 0.037 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.437 0.037 2 3
MgCl magnesium monochloride rMgCl 2.199   2.236 0.037 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.685 0.039 1 2
SCl sulfur monochloride rSCl 1.975   2.014 0.039 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.569 0.039 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.668 0.040 1 2
I2 Iodine diatomic rII 2.665   2.706 0.041 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.587 0.042 1 4
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.366 0.045 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.033 0.045 1 2
NaLi lithium sodium rLiNa 2.889   2.934 0.045 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.450 0.046 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.171 0.047 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.633 0.048 1 3
IF Iodine monofluoride rFI 1.910   1.962 0.052 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.774 0.053 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.697 0.056 1 3
Li2 Lithium diatomic rLiLi 2.673   2.737 0.064 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.757 0.068 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.693 0.095 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.191 0.110 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.275 0.235 1 3
C3H3NO Oxazole rCH 1.075   1.385 0.310 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.403 0.316 1 2
497 molecules.