National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 MP2/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.029 -0.191 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.610 -0.114 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.646 -0.099 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.994 -0.084 1 2
CuH Copper monohydride rHCu 1.463   1.379 -0.084 1 2
PS phosphorus sulfide rP=S 1.900   1.821 -0.079 1 2
Si2 Silicon diatomic rSiSi 2.246   2.171 -0.075 1 2
LiO lithium oxide rLiO 1.688   1.619 -0.069 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.985 -0.066 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.523 -0.053 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.514 -0.046 3 5
SiN Silicon nitride rSiN 1.575   1.537 -0.038 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.498 -0.038 1 5
CN Cyano radical rC#N 1.172   1.135 -0.036 1 2
C2H Ethynyl radical rC#C 1.217   1.181 -0.036 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.465 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
CP Carbon monophosphide rC#P 1.562   1.531 -0.031 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.441 -0.031 6 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.217 -0.029 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.748 -0.028 1 2
C6H5OCH3 Anisole rCO 1.399   1.372 -0.027 1 7
C7H16 heptane rCH 1.121 ±0.007 1.095 -0.026 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.086 -0.026 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
HS+ sulfur monohydride cation rHS 1.374   1.350 -0.024 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.449 -0.024 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.087 -0.024 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.269 -0.023 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.491 -0.023 3 9
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.354 -0.023 5 7
HSe Selenium monohydride rHSe 1.475 ±0.010 1.453 -0.022 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.513 -0.022 1 2
C4H4N2 Succinonitrile rCC 1.561   1.539 -0.022 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.530 -0.021 9 12
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.020 1 8
N(CH3)3 Trimethylamine rCH 1.109   1.089 -0.020 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.086 -0.019 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.494 -0.019 9 10
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.487 -0.018 1 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.512 -0.018 1 3
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.086 -0.018 1 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.513 -0.018 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.501 -0.017 3 7
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.964 -0.016 6 8
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.464 -0.016 1 2
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
MgO magnesium oxide rMgO 1.749   1.734 -0.015 1 2
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
B2H6 Diborane rBH 1.320   1.306 -0.014 1 3
CH3ONO Methyl nitrite rCH 1.102   1.088 -0.014 1 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.533 -0.013 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.462 -0.013 3 4
C5H9N Pentanenitrile rCC 1.478   1.465 -0.013 4 6
C3H6O Propylene oxide rCC 1.513   1.501 -0.012 2 6
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.356 -0.012 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.103 -0.012 1 2
H2Se Hydrogen selenide rHSe 1.460   1.448 -0.012 1 2
SiC silicon monocarbide rC-Si 1.722   1.710 -0.012 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.519 -0.012 3 4
C2H2O2 Ethanedial rCC 1.526   1.514 -0.012 1 2
C6H5OCH3 Anisole rCO 1.433   1.422 -0.011 7 8
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.435 -0.010 7 8
P2H4 H2PPH2 rPH 1.417   1.407 -0.010 1 3
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
CH3CH2OH Ethanol rCH 1.098   1.088 -0.010 1 6
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.498 -0.010 2 6
C6H8 1,3-Cyclohexadiene rCH 1.100   1.091 -0.009 5 11
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
P2H4 H2PPH2 rPH 1.414   1.405 -0.009 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.406 -0.009 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.078 -0.009 11 12
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.503 -0.009 2 5
C4H10O Methyl propyl ether rCH 1.107   1.098 -0.009 10 11
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
C7H16 heptane rCC 1.534   1.526 -0.008 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.092 -0.008 3 6
CH3NO3 Methyl nitrate rCH 1.095   1.087 -0.008 5 8
BN boron nitride rB=N 1.325   1.317 -0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.090 -0.008 3 7
CH3CH(NH2)COOH Alanine rCC 1.544   1.536 -0.008 3 4
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
SiH+ silicon monohydride cation rHSi 1.504   1.496 -0.008 1 2
D2 Deuterium diatomic rDD 0.742   0.734 -0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.783 -0.007 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.425 -0.007 4 6
CH3OCHO methyl formate rCH 1.101   1.094 -0.007 3 8
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.517 -0.007 1 3
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.469 -0.007 5 6
CH2CO Ketene rCH 1.083   1.076 -0.007 1 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
C4H10O Methyl propyl ether rCC 1.530   1.523 -0.007 5 13
C4H4N2 1,3-Diazine rC:N 1.350   1.343 -0.007 3 5
C6H12 Cyclohexane rCH 1.101   1.095 -0.007 1 7
CH3ONO Methyl nitrite rCH 1.090   1.083 -0.007 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.082 -0.006 2 3
C3H7SH 1-Propanethiol rCC 1.529   1.523 -0.006 7 10
CH3COCH2CH3 2-Butanone rCH 1.095   1.089 -0.006 4 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.559 -0.006 3 4
AsH3 Arsine rHAs 1.511 ±0.000 1.504 -0.006 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.500 -0.006 1 2
CH3CH2SH ethanethiol rCH 1.095   1.089 -0.006 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
C3H4O Cyclopropanone rCC 1.575   1.569 -0.006 3 4
SiH4 Silane rSiH 1.480 ±0.000 1.474 -0.006 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.920 -0.006 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.081 -0.006 1 7
C5H5N Pyridine rC:C 1.400   1.394 -0.006 2 5
SiH3Cl chlorosilane rSiH 1.475   1.469 -0.006 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.080 -0.006 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.091 -0.006 5 6
C3H4N2 1H-Pyrazole rCH 1.083   1.077 -0.006 5 6
C4H10O Methyl propyl ether rCH 1.093   1.087 -0.006 5 6
PH phosphorus monohydride rPH 1.422   1.417 -0.006 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.525 -0.006 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.090 -0.006 1 7
HS Mercapto radical rSH 1.341   1.335 -0.006 1 2
GeH germylidene rHGe 1.588   1.583 -0.005 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.088 -0.005 4 10
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
DS Mercapto-d rSD 1.341   1.335 -0.005 1 2
BH3 boron trihydride rBH 1.190   1.185 -0.005 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.269 -0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.269 -0.005 1 2
C4H6O Cyclobutanone rCC 1.556   1.551 -0.005 3 5
CH3COCH2CH3 2-Butanone rCH 1.091   1.086 -0.005 1 6
OCSe Carbonyl selenide rC=Se 1.709   1.704 -0.005 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
C4H10O Ethoxy ethane rCC 1.517   1.512 -0.005 2 4
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
HO2 Hydroperoxy radical rOO 1.331   1.326 -0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.076 -0.004 3 4
SiHCl3 Trichlorosilane rSiH 1.464   1.460 -0.004 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.091 -0.004 1 4
PO Phosphorus monoxide rP=O 1.476   1.472 -0.004 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.510 -0.004 1 4
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
C4H10O Methyl propyl ether rCH 1.099   1.095 -0.004 1 2
BH Boron monohydride rBH 1.232   1.229 -0.004 1 2
AlS Aluminum sulfide rAlS 2.029   2.025 -0.004 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.341 -0.004 2 3
C6H8 1,4-Cyclohexadiene rCH 1.100   1.096 -0.004 1 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.095 -0.004 2 6
SiH Silylidyne rSiH 1.520   1.517 -0.004 1 2
CH3CH2CHO Propanal rCC 1.523   1.519 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.089 -0.003 1 3
CH3CH2SH ethanethiol rCH 1.092   1.089 -0.003 1 5
C4H6 Cyclobutene rCH 1.094   1.091 -0.003 3 7
C6H8 1,3-Cyclohexadiene rCC 1.466   1.463 -0.003 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
BeH beryllium monohydride rBeH 1.343   1.340 -0.003 1 2
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.085 -0.003 5 6
C4H10O Methyl propyl ether rCH 1.094   1.091 -0.003 13 14
C6H6 Fulvene rCC 1.470 ±0.004 1.467 -0.003 1 3
C4H10O Ethoxy ethane rCH 1.092   1.089 -0.003 4 10
BCl boron monochloride rBCl 1.719 ±0.000 1.717 -0.003 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.087 -0.003 2 7
HClO4 perchloric acid rHO 0.980   0.978 -0.002 3 6
CH Methylidyne rCH 1.120   1.117 -0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.084 -0.002 1 5
C2H5N Aziridine rCH 1.083   1.081 -0.002 3 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.093 -0.002 1 2
C4H10O Ethoxy ethane rCH 1.100   1.098 -0.002 2 6
C4H10O Ethoxy ethane rCH 1.090   1.088 -0.002 4 12
CH3ONO Methyl nitrite rNO 1.398   1.396 -0.002 2 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.424 -0.002 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.090 -0.002 1 2
C4H10O Methyl propyl ether rCH 1.091   1.089 -0.002 5 8
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.082 -0.002 2 6
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.090 -0.002 3 9
C2H5N Aziridine rCH 1.084   1.082 -0.002 3 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.089 -0.002 2 6
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
CH3CH2SH ethanethiol rCH 1.090   1.088 -0.002 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.089 -0.001 9 11
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C6H5OH phenol rC:C 1.398   1.397 -0.001 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.474 -0.001 1 2
AlH aluminum monohydride rAlH 1.648   1.647 -0.001 1 2
C6H12 Cyclohexane rCH 1.093   1.092 -0.001 1 13
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.107 -0.001 1 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.469 -0.001 1 5
NH Imidogen rNH 1.036   1.036 -0.001 1 2
C4H10O Methyl propyl ether rCC 1.516   1.515 -0.001 10 13
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.328 -0.001 1 7
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.313 -0.001 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.550 -0.001 3 6
C4H4N2 Succinonitrile rCC 1.465   1.465 -0.000 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.089 -0.000 9 10
C3H7SH 1-Propanethiol rCH 1.092   1.092 -0.000 5 7
C2H2 Acetylene rCH 1.063   1.063 -0.000 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.090 -0.000 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.398 -0.000 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.432 -0.000 8 10
C3H7SH 1-Propanethiol rCH 1.090   1.090 -0.000 8 10
C6H5OH phenol rCH 1.082   1.082 -0.000 4 11
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.350 -0.000 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.326 -0.000 1 2
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
CH2CHCl Ethene, chloro- rCH 1.079   1.079 0.000 2 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.349 0.000 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.415 0.000 3 4
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.371 0.001 1 2
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.087 0.001 2 7
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
C3H6 Cyclopropane rCC 1.501   1.502 0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.094 0.001 3 12
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 5
CH3COCl Acetyl Chloride rCCl 1.798   1.799 0.001 1 4
CH3CH2OH Ethanol rCH 1.088   1.089 0.001 1 5
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
CHClCCl2 Trichloroethylene rCCl 1.712   1.713 0.001 2 6
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.086 0.001 2 4
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.082 0.002 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.064 0.002 4 5
BeCl beryllium monochloride rBeCl 1.797   1.799 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
C4H10O Methyl propyl ether rCO 1.413   1.415 0.002 1 9
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.499 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.089 0.002 1 2
DO Hydroxyl-d rDO 0.970   0.972 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
OH Hydroxyl radical rOH 0.970   0.972 0.002 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.472 0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.806 0.002 8 9
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.414 0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.519 0.003 10 13
CH3ONO Methyl nitrite rCO 1.437   1.440 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.004 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.509 0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.221 0.004 2 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.359 0.004 3 5
CH3OCHO methyl formate rCO 1.437   1.441 0.004 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.697 0.004 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.534 0.004 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.089 0.005 3 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.725 0.005 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
MgH magnesium monohydride rMgH 1.730   1.734 0.005 1 2
HO2 Hydroperoxy radical rOH 0.971   0.976 0.005 1 3
H2CS Thioformaldehyde rC=S 1.611   1.616 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.084 0.005 3 9
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.947 0.005 1 2
BS boron sulfide rBS 1.609   1.614 0.005 1 2
C5H5N Pyridine rC:C 1.390   1.395 0.005 3 5
CH3COCH2CH3 2-Butanone rCC 1.512   1.518 0.006 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.499 0.006 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.768 0.006 1 3
HNO3 Nitric acid rNO 1.406   1.412 0.006 1 2
B2 Boron diatomic rBB 1.590   1.596 0.006 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
C4H6O Cyclobutanone rCC 1.527   1.533 0.006 2 3
C6H5OH phenol rCH 1.076   1.083 0.007 3 10
KF Potassium Fluoride rKF 2.171 ±0.000 2.178 0.007 1 2
CCl2 dichloromethylene rCCl 1.711   1.718 0.007 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.086 0.007 1 9
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.226 0.007 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.138 0.007 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.785 0.008 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.008 1 2
MgF Magnesium monofluoride rMgF 1.750   1.758 0.008 1 2
C3H7N Cyclopropylamine rCH 1.080   1.088 0.008 1 2
CCl2O Phosgene rCCl 1.737   1.745 0.008 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.465 0.008 2 5
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.813 0.009 5 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.346 0.009 3 5
F2 Fluorine diatomic rFF 1.412   1.421 0.009 1 2
ClCN chlorocyanogen rCCl 1.629   1.638 0.009 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.499 0.009 8 14
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.425 0.009 1 5
C4H10O Ethoxy ethane rCO 1.411   1.420 0.009 1 2
C4H10O Methyl propyl ether rCH 1.086   1.095 0.009 1 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.325 0.009 1 3
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.686 0.010 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.398 0.010 1 4
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
C6H5OH phenol rCO 1.364   1.374 0.010 1 7
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.347 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
MgH+ magnesium monohydride cation rHMg 1.652   1.663 0.011 1 2
HOBr Hypobromous acid rOH 0.961   0.972 0.011 1 2
CS carbon monosulfide rC#S 1.535   1.546 0.011 1 2
CH2NN diazomethane rN=N 1.139   1.150 0.011 2 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.434 0.012 5 14
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.045 0.012 1 4
C4H10O Methyl propyl ether rCO 1.408   1.420 0.012 9 10
HNCNH diiminomethane rC=N 1.224 ±0.001 1.236 0.012 1 2
As4 Arsenic tetramer rAsAs 2.435   2.447 0.012 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.887 0.012 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.521 0.012 2 3
BeS beryllium sulfide rBe=S 1.742   1.754 0.012 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.074 0.013 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.609 0.013 1 2
C3H3NO Oxazole rCO 1.357   1.370 0.013 1 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.938 0.013 1 4
NF nitrogen fluoride rNF 1.317   1.330 0.013 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.760 0.013 1 3
CH3OCHO methyl formate rCO 1.334   1.347 0.013 2 3
BO boron monoxide rB=O 1.205   1.218 0.013 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.362 0.014 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.201 0.014 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.948 0.014 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.102 0.014 2 5
SiHCl3 Trichlorosilane rSiCl 2.020   2.034 0.014 1 3
CH2NN diazomethane rC=N 1.300   1.314 0.014 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.281 0.014 1 2
AlC Aluminum carbide rC=Al 1.955   1.969 0.014 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.342 0.014 2 6
CF Fluoromethylidyne rCF 1.276   1.290 0.014 1 2
MgOH magnesium hydroxide rOH 0.940   0.954 0.014 1 3
C2H Ethynyl radical rCH 1.047   1.061 0.014 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.417 0.015 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.751 0.015 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.939 0.015 1 3
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
MgS magnesium sulfide rMgS 2.143   2.157 0.015 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.669 0.015 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.139 0.015 1 5
CCl carbon monochloride rCCl 1.649   1.664 0.015 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.015 1 2
C2H2 Acetylene rC#C 1.203   1.219 0.016 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.532 0.016 4 5
BF3 Borane, trifluoro- rBF 1.307   1.324 0.017 1 2
LiOH lithium hydroxide rLiO 1.582   1.598 0.017 1 2
C4H4N2 Pyridazine rCH 1.064   1.082 0.018 1 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.198 0.018 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.792 0.018 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.793 0.018 1 2
CCl2O Phosgene rC=O 1.177   1.195 0.018 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.520 0.018 1 2
CH2CO Ketene rC=O 1.162   1.180 0.018 2 3
F2O Difluorine monoxide rFO 1.405   1.424 0.019 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.503 0.019 4 11
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.829 0.019 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.462 0.019 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.212 0.020 2 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.666 0.020 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.040 0.020 1 2
OCSe Carbonyl selenide rC=O 1.159   1.178 0.020 1 2
BeF Beryllium monofluoride rBeF 1.361   1.381 0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.527 0.020 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.598 0.021 1 5
HNCO Isocyanic acid rC=O 1.164   1.184 0.021 3 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.223 0.021 2 4
MgCl magnesium monochloride rMgCl 2.199   2.220 0.021 1 2
PCl phosphorus chloride rPCl 2.018   2.039 0.021 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.908 0.021 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.489 0.022 1 2
SiH3F monofluorosilane rSiF 1.595   1.617 0.022 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.405 0.023 1 4
C2 Carbon diatomic rC=C 1.243   1.265 0.023 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.151 0.023 1 2
SiF silicon monofluoride rSiF 1.604   1.628 0.023 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.953 0.023 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.189 0.023 2 3
ClCN chlorocyanogen rC#N 1.161   1.184 0.024 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.738 0.025 1 4
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.289 0.025 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.189 0.025 1 2
HOCl hypochlorous acid rClO 1.691   1.717 0.026 1 3
SCl sulfur monochloride rSCl 1.975   2.001 0.026 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.493 0.027 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.027 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.617 0.027 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.441 0.027 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.210 0.028 6 7
C5H10 2-Pentene, (Z)- rCH 1.058   1.087 0.029 12 13
PF phosphorus monofluoride rFP 1.593   1.621 0.029 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.583 0.029 1 2
BeO beryllium oxide rBe=O 1.331   1.360 0.029 1 2
AlO Aluminum monoxide rAlO 1.618   1.647 0.029 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.624 0.029 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.626 0.030 1 3
HOBr Hypobromous acid rBrO 1.834   1.864 0.030 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.384 0.031 5 10
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.167 0.031 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.174 0.032 1 3
Br2 Bromine diatomic rBrBr 2.281   2.313 0.032 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.393 0.032 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.644 0.032 1 3
S2 Sulfur diatomic rS=S 1.889   1.922 0.032 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.543 0.033 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.661 0.033 1 2
N2 Nitrogen diatomic rN#N 1.098   1.131 0.033 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.199 0.033 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.446 0.034 1 2
MgOH magnesium hydroxide rMgO 1.767   1.801 0.034 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.340 0.035 2 4
SSO Disulfur monoxide rS=S 1.884   1.919 0.035 2 3
PF5 Phosphorus pentafluoride rPF 1.534   1.569 0.035 1 2
BrO Bromine monoxide rOBr 1.718   1.753 0.035 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.756 0.035 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.929 0.037 1 2
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
NO+ nitric oxide cation rN=O 1.066   1.103 0.038 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.469 0.038 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.645 0.038 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.539 0.039 1 2
O2 Oxygen diatomic rO=O 1.208   1.247 0.039 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.786 0.040 1 2
P2 Phosphorus diatomic rP#P 1.893   1.934 0.041 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.627 0.041 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.482 0.042 1 2
AlN Aluminum nitride rN#Al 1.786   1.828 0.042 1 2
PO- phosphorus monoxide anion rOP 1.540   1.582 0.042 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.442 0.042 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.588 0.043 1 4
SO Sulfur monoxide rS=O 1.481   1.525 0.044 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.871 0.046 1 2
PN Phosphorus mononitride rP#N 1.491   1.537 0.046 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.451 0.047 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.868 0.047 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.068 0.047 1 2
As2 Arsenic diatomic rAs#As 2.103   2.152 0.049 1 2
SSO Disulfur monoxide rS=O 1.456   1.506 0.050 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.715 0.050 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.590 0.051 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.740 0.051 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.693 0.052 1 3
KH Potassium hydride rHK 2.243 ±0.001 2.296 0.054 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.482 0.058 1 2
SF Monosulfur monofluoride rSF 1.599   1.658 0.059 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.674 0.071 1 3
O2+ diatomic oxygen cation rOO 1.116   1.188 0.072 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.741 0.074 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.044 0.077 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.684 0.086 1 2
NaLi lithium sodium rLiNa 2.889   2.978 0.089 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.074 0.098 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.112 0.109 1 2
Li2 Lithium diatomic rLiLi 2.673   2.782 0.109 1 2
CaCl calcium monochloride rClCa 2.437   2.566 0.129 1 2
FO Oxygen monofluoride rFO 1.354   1.506 0.152 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.265 0.225 1 3
C3H3NO Oxazole rCH 1.075   1.389 0.314 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.415 0.328 1 2
485 molecules.