National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/SDD

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.438 -0.092 1 2
PO Phosphorus monoxide rP=O 1.476   1.419 -0.057 1 2
LiO lithium oxide rLiO 1.688   1.640 -0.048 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.134 -0.020 1 2
CN Cyano radical rC#N 1.172   1.154 -0.018 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.560 -0.016 11 15
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.097 -0.015 1 5
BeH beryllium monohydride rBeH 1.343   1.329 -0.013 1 2
C2H Ethynyl radical rC#C 1.217   1.204 -0.012 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.100 -0.011 3 4
C7H16 heptane rCH 1.121 ±0.007 1.111 -0.010 1 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.236 -0.010 1 2
MgO magnesium oxide rMgO 1.749   1.740 -0.009 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.107 -0.008 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
N(CH3)3 Trimethylamine rCH 1.109   1.103 -0.006 2 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.099 -0.005 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.467 -0.005 6 8
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3COCl Acetyl Chloride rCH 1.105   1.101 -0.004 2 5
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.772 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.096 -0.003 1 6
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.477 -0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.324 -0.002 1 2
CH3CH2CHO Propanal rCH 1.115   1.113 -0.002 3 10
CH3ONO Methyl nitrite rCH 1.102   1.102 -0.000 1 4
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
CH2NH Methanimine rCH 1.103   1.103 0.000 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 0.000 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.090 0.000 1 4
LiOH lithium hydroxide rOH 0.969   0.970 0.001 1 3
C8H8 cubane rCH 1.097   1.099 0.002 1 9
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
C3H4N2 1H-Pyrazole rCH 1.082   1.085 0.003 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.983 0.003 6 8
CH2O2 Dioxirane rCH 1.090 ±0.002 1.094 0.003 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.094 0.004 1 4
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
CH3NO3 Methyl nitrate rCH 1.095   1.099 0.004 5 8
CH2 Methylene rCH 1.085   1.089 0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
CuH Copper monohydride rHCu 1.463   1.467 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.092 0.005 1 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.100 0.005 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.537 0.006 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.106 0.006 5 11
CH3NC methyl isocyanide rCH 1.094   1.100 0.006 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.086 0.006 3 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.520 0.006 1 8
CH3ONO Methyl nitrite rCH 1.090   1.096 0.006 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.096 0.006 1 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.512 0.006 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 7
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
CH2CO Ketene rCH 1.083   1.090 0.007 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.107 0.007 3 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.568 0.008 3 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
C4H4N2 1,3-Diazine rCH 1.082   1.090 0.008 2 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.569 0.008 1 5
C2H2O2 Ethanedial rCC 1.526   1.534 0.008 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.108 0.008 1 11
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
C4H10O Methyl propyl ether rCH 1.099   1.107 0.008 1 2
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
SiHCl3 Trichlorosilane rSiH 1.464   1.472 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
C2H2 Acetylene rCH 1.063   1.072 0.009 1 3
C6H12 Cyclohexane rCH 1.101   1.110 0.009 1 7
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
SiH3F monofluorosilane rSiH 1.476   1.485 0.009 1 3
C4H10O Methyl propyl ether rCH 1.093   1.102 0.009 5 6
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
C4H6 Cyclobutene rCH 1.083   1.093 0.010 1 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.072 0.010 4 5
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
CH3CH2SH ethanethiol rCH 1.095   1.105 0.010 1 4
C4H10O Ethoxy ethane rCH 1.100   1.110 0.010 2 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.105 0.010 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
CH2NN diazomethane rHC 1.075   1.085 0.010 1 4
CH3CCH propyne rCH 1.060   1.071 0.011 3 4
C2H5N Aziridine rCH 1.084   1.095 0.011 3 6
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.101 0.011 9 11
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
C4H8 cyclobutane rCH 1.093   1.105 0.011 1 5
C3H8 Propane rCH 1.096   1.107 0.011 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.091 0.011 5 11
CH3CH2SH ethanethiol rCH 1.090   1.102 0.012 2 7
C6H5OH phenol rCH 1.082   1.094 0.012 4 11
C4H10O Methyl propyl ether rCH 1.094   1.106 0.012 13 14
CH3CH2SH ethanethiol rCH 1.092   1.104 0.012 1 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
CH3CHS Thioacetaldehyde rCH 1.090   1.102 0.012 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.101 0.012 9 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.104 0.012 1 3
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
C6H5OH phenol rCH 1.084   1.096 0.012 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.099 0.012 2 7
HS+ sulfur monohydride cation rHS 1.374   1.387 0.012 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.091 0.012 2 5
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
C4H8 cyclobutane rCH 1.091   1.104 0.013 1 6
C4H4N2 1,3-Diazine rCH 1.079   1.092 0.013 3 9
CH3I methyl iodide rCH 1.084 ±0.003 1.097 0.013 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.381 0.013 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
C3H7SH 1-Propanethiol rCH 1.090   1.103 0.013 8 10
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.098 0.013 2 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.559 0.013 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.390 0.013 5 7
C5H10 2-Pentene, (Z)- rCH 1.092   1.105 0.013 1 2
C2H3 vinyl rCH 1.085   1.098 0.013 2 4
C4H10O Ethoxy ethane rCH 1.092   1.106 0.014 4 10
SiH4 Silane rSiH 1.480 ±0.000 1.493 0.014 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.550 0.014 1 5
C4H4N2 Succinonitrile rCC 1.561   1.575 0.014 1 2
C4H10O Methyl propyl ether rCH 1.091   1.105 0.014 5 8
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.014 1 3
C9H8 Indene rCC 1.415 ±0.170 1.429 0.014 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.105 0.014 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.106 0.014 3 9
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
C3H6O Propylene oxide rCC 1.513   1.527 0.014 2 6
C3H7SH 1-Propanethiol rCH 1.092   1.107 0.015 5 7
C6H12 Cyclohexane rCH 1.093   1.108 0.015 1 13
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
NH2CONH2 Urea rNH 0.998   1.013 0.015 4 8
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.489 0.016 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.102 0.016 3 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.106 0.016 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.114 0.016 3 5
Cu2 Copper dimer rCuCu 2.220   2.236 0.016 1 2
C5H9N Pentanenitrile rCC 1.478   1.495 0.017 4 6
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.568 0.017 9 12
MgOH magnesium hydroxide rMgO 1.767   1.784 0.017 1 2
CH3CH2OH Ethanol rCH 1.088   1.105 0.017 1 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.462 0.017 7 8
BN boron nitride rB=N 1.325   1.343 0.018 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.524 0.018 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
C6H5OH phenol rCH 1.076   1.094 0.018 3 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.105 0.018 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.103 0.019 3 9
LiOH lithium hydroxide rLiO 1.582   1.600 0.019 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.099 0.020 1 9
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.555 0.020 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.565 0.021 3 4
C3H7N Cyclopropylamine rCH 1.080   1.101 0.021 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.496 0.021 1 2
BeS beryllium sulfide rBe=S 1.742   1.763 0.021 1 2
CH3CH2OH Ethanol rCH 1.086   1.107 0.021 2 8
H2O Water rOH 0.958 ±0.000 0.979 0.021 1 2
C4H10O Methyl propyl ether rCH 1.086   1.107 0.021 1 4
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
P2H4 H2PPH2 rPH 1.414   1.436 0.022 1 4
P2H4 H2PPH2 rPH 1.417   1.439 0.022 1 3
NH Imidogen rNH 1.036   1.059 0.022 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.534 0.022 2 5
HClO4 perchloric acid rHO 0.980   1.003 0.023 3 6
CH Methylidyne rCH 1.120   1.143 0.023 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.531 0.023 2 6
AsH3 Arsine rHAs 1.511 ±0.000 1.534 0.023 1 2
AlH aluminum monohydride rAlH 1.648   1.671 0.023 1 2
HO2 Hydroperoxy radical rOH 0.971   0.994 0.024 1 3
C5H8 Cyclopentene rCC 1.518   1.542 0.024 2 4
MgOH magnesium hydroxide rOH 0.940   0.964 0.024 1 3
SiH+ silicon monohydride cation rHSi 1.504   1.529 0.024 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.495 0.024 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.289 0.024 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.554 0.025 7 10
C6H5OH phenol rC:C 1.398   1.423 0.025 1 2
C5H5N Pyridine rC:C 1.400   1.425 0.025 2 5
C6H5OCH3 Anisole rCO 1.399   1.424 0.025 1 7
C4H10O Ethoxy ethane rCC 1.517   1.542 0.025 2 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.374 0.026 1 2
C7H16 heptane rCC 1.534   1.560 0.026 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.501 0.026 3 4
H2Se Hydrogen selenide rHSe 1.460   1.486 0.026 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.371 0.026 2 3
B2H6 Diborane rBH 1.320   1.347 0.027 1 3
CH3CH2CHO Propanal rCC 1.509   1.536 0.027 2 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.557 0.027 1 3
MgH+ magnesium monohydride cation rHMg 1.652   1.679 0.027 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.541 0.027 1 4
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.637 0.028 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.460 0.028 8 10
C4H4N2 Succinonitrile rCC 1.465   1.493 0.028 1 3
DO Hydroxyl-d rDO 0.970   0.998 0.028 1 2
OH Hydroxyl radical rOH 0.970   0.998 0.028 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.503 0.028 1 2
C4H4N2 Pyridazine rCH 1.064   1.092 0.028 1 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.498 0.028 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.343 0.029 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.117 0.029 2 5
C4H10O Methyl propyl ether rCC 1.516   1.545 0.029 10 13
CH3CH2CH2CH3 Butane rCC 1.531   1.561 0.030 1 2
C4H10O Methyl propyl ether rCC 1.530   1.560 0.030 5 13
C6H8 1,3-Cyclohexadiene rCC 1.466   1.496 0.030 2 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.548 0.030 3 7
C6H6 Fulvene rCC 1.476 ±0.008 1.506 0.030 5 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.501 0.031 1 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.567 0.031 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
PH phosphorus monohydride rPH 1.422   1.454 0.031 1 2
BH Boron monohydride rBH 1.232   1.264 0.032 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.556 0.032 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.546 0.032 3 9
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.950 0.032 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.545 0.032 9 10
OCSe Carbonyl selenide rC=Se 1.709   1.741 0.032 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.388 0.033 3 5
C6H6 Fulvene rCC 1.470 ±0.004 1.503 0.033 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.257 0.033 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.950 0.033 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.383 0.033 3 5
CH3CH2CHO Propanal rCC 1.523   1.556 0.033 1 2
SiH Silylidyne rSiH 1.520   1.554 0.033 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.539 0.034 1 2
BeO beryllium oxide rBe=O 1.331   1.365 0.034 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.497 0.034 2 3
C5H5N Pyridine rC:C 1.390   1.424 0.034 3 5
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.011 0.035 1 2
CH2NN diazomethane rN=N 1.139   1.174 0.035 2 3
MgH magnesium monohydride rMgH 1.730   1.765 0.035 1 2
HS Mercapto radical rSH 1.341   1.376 0.035 1 2
HOBr Hypobromous acid rOH 0.961   0.996 0.035 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.450 0.035 1 2
C10H8 naphthalene rC:C 1.410   1.445 0.035 2 3
DS Mercapto-d rSD 1.341   1.376 0.036 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.781 0.036 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.374 0.037 3 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.366 0.037 1 7
C4H6O Cyclobutanone rCC 1.556   1.594 0.038 3 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.554 0.038 10 13
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.375 0.038 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.330 0.038 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.964 0.038 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.532 0.039 2 3
C4H6O Cyclobutanone rCC 1.527   1.567 0.040 2 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.314 0.040 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.314 0.040 1 2
OH- hydroxide anion rOH 0.964   1.004 0.040 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.569 0.041 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.607 0.042 3 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.593 0.042 3 6
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
C2H2 Acetylene rC#C 1.203   1.245 0.043 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.735 0.043 1 2
C4H6 Cyclobutene rCC 1.517   1.560 0.043 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.533 0.043 8 14
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.973 0.043 2 3
BO boron monoxide rB=O 1.205   1.248 0.043 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.230 0.043 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.540 0.043 1 2
C3O2 Carbon suboxide rC=C 1.251   1.297 0.046 1 2
AlS Aluminum sulfide rAlS 2.029   2.075 0.046 1 2
C5H8 Spiropentane rCC 1.470   1.517 0.047 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.214 0.048 2 3
CCl2O Phosgene rC=O 1.177   1.225 0.048 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.923 0.048 1 2
CP Carbon monophosphide rC#P 1.562   1.611 0.049 1 2
C6H5OCH3 Anisole rCO 1.433   1.483 0.050 7 8
C4H6 Methylenecyclopropane rCC 1.457   1.507 0.050 2 5
C3H6 Cyclopropane rCC 1.501   1.552 0.051 1 2
BeF Beryllium monofluoride rBeF 1.361   1.412 0.051 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.560 0.051 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.379 0.051 2 6
C2 Carbon diatomic rC=C 1.243   1.295 0.052 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.536 0.052 4 11
CH2CO Ketene rC=O 1.162   1.215 0.053 2 3
C3H4O Cyclopropanone rCC 1.575   1.628 0.053 3 4
BS boron sulfide rBS 1.609   1.663 0.054 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.273 0.054 1 4
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.021 0.054 1 2
GeH germylidene rHGe 1.588   1.642 0.054 1 2
B2 Boron diatomic rBB 1.590   1.645 0.055 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.487 0.055 4 6
HO2 Hydroperoxy radical rOO 1.331   1.386 0.055 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.247 0.055 2 4
CH2NN diazomethane rC=N 1.300   1.356 0.056 1 2
OCSe Carbonyl selenide rC=O 1.159   1.215 0.056 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.405 0.057 1 2
ClCN chlorocyanogen rC#N 1.161   1.218 0.058 2 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.622 0.058 1 2
HNCO Isocyanic acid rC=O 1.164   1.222 0.059 3 4
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.111 0.060 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.189 0.061 1 2
CH3OCHO methyl formate rCO 1.334   1.395 0.061 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.242 0.062 1 3
BF3 Borane, trifluoro- rBF 1.307   1.369 0.062 1 2
C3H3NO Oxazole rCO 1.357   1.420 0.062 1 5
N2O3 Dinitrogen trioxide rN=O 1.217   1.279 0.062 2 5
C5H12O Butane, 1-methoxy- rCO 1.415   1.479 0.064 3 4
CH3I methyl iodide rCI 2.136 ±0.002 2.200 0.064 1 2
C6H5OH phenol rCO 1.364   1.428 0.064 1 7
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.426 0.065 1 2
C4H10O Methyl propyl ether rCO 1.413   1.478 0.065 1 9
CH3OCHO methyl formate rCO 1.437   1.502 0.065 1 2
BeCl beryllium monochloride rBeCl 1.797   1.863 0.066 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.243 0.066 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.477 0.066 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.793 0.068 1 2
H2CS Thioformaldehyde rC=S 1.611   1.679 0.068 1 2
CH3ONO Methyl nitrite rCO 1.437   1.505 0.068 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.386 0.070 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.747 0.070 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.487 0.071 1 5
C3O2 Carbon suboxide rC=O 1.146   1.218 0.072 2 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.423 0.073 1 4
SiC silicon monocarbide rC-Si 1.722   1.795 0.073 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.571 0.074 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.581 0.074 1 2
C4H10O Ethoxy ethane rCO 1.411   1.485 0.074 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.077 0.075 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.498 0.076 5 14
CS carbon monosulfide rC#S 1.535   1.611 0.076 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.382 0.077 2 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.019 0.077 1 2
C4H10O Methyl propyl ether rCO 1.408   1.486 0.078 9 10
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.852 0.078 1 2
MgS magnesium sulfide rMgS 2.143   2.220 0.078 1 2
N2 Nitrogen diatomic rN#N 1.098   1.175 0.078 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.449 0.079 1 2
BrO Bromine monoxide rOBr 1.718   1.798 0.080 1 2
AlC Aluminum carbide rC=Al 1.955   2.035 0.080 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.462 0.080 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.006 0.081 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 2.006 0.082 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.285 0.083 2 4
CH3ONO Methyl nitrite rNO 1.398   1.481 0.083 2 6
CH3Br methyl bromide rCBr 1.934 ±0.000 2.019 0.085 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.440 0.087 5 10
NF nitrogen fluoride rNF 1.317   1.405 0.088 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.433 0.088 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.271 0.089 6 7
C2H5F fluoroethane rCF 1.398 ±0.007 1.488 0.090 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.744 0.090 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.854 0.091 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.896 0.092 8 9
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.689 0.093 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.497 0.095 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.115 0.095 1 2
F2 Fluorine diatomic rFF 1.412   1.507 0.095 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.484 0.097 1 4
NO+ nitric oxide cation rN=O 1.066   1.163 0.097 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.845 0.098 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.834 0.098 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.764 0.098 1 2
HNO3 Nitric acid rNO 1.406   1.505 0.099 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.904 0.100 5 8
ClCN chlorocyanogen rCCl 1.629   1.729 0.100 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.367 0.100 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.814 0.102 2 6
SiO Silicon monoxide rSiO 1.510 ±0.000 1.614 0.104 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.867 0.104 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.607 0.104 1 2
CF Fluoromethylidyne rCF 1.276   1.381 0.105 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.548 0.105 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.659 0.105 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.248 0.106 1 3
AlN Aluminum nitride rN#Al 1.786   1.893 0.106 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.277 0.107 1 2
MgCl magnesium monochloride rMgCl 2.199   2.307 0.108 1 2
NaLi lithium sodium rLiNa 2.889   2.997 0.108 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.829 0.109 2 5
GeF Germanium monofluoride rF-Ge 1.745   1.855 0.110 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.889 0.112 1 4
KH Potassium hydride rHK 2.243 ±0.001 2.355 0.113 1 2
Li2 Lithium diatomic rLiLi 2.673   2.788 0.115 1 2
F2O Difluorine monoxide rFO 1.405   1.520 0.115 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.906 0.116 1 3
CaCl calcium monochloride rClCa 2.437   2.553 0.116 1 2
HOBr Hypobromous acid rBrO 1.834   1.951 0.117 2 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.531 0.118 1 2
AlO Aluminum monoxide rAlO 1.618   1.737 0.119 1 2
IF Iodine monofluoride rFI 1.910   2.030 0.120 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.729 0.122 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.589 0.123 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.735 0.123 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.053 0.123 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.714 0.124 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.639 0.124 4 5
SiH3F monofluorosilane rSiF 1.595   1.719 0.124 1 2
CCl2O Phosgene rCCl 1.737   1.861 0.124 2 3
PF5 Phosphorus pentafluoride rFP 1.577   1.704 0.127 1 5
BCl boron monochloride rBCl 1.719 ±0.000 1.850 0.131 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.556 0.132 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.894 0.135 1 2
SO Sulfur monoxide rS=O 1.481   1.618 0.137 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.267 0.137 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.312 0.140 1 2
SF Monosulfur monofluoride rSF 1.599   1.742 0.143 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.956 0.146 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.224 0.147 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.681 0.147 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.648 0.147 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.167 0.147 1 3
PF phosphorus monofluoride rFP 1.593   1.740 0.148 1 2
O2 Oxygen diatomic rO=O 1.208   1.356 0.148 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.184 0.151 1 4
CH3COCl Acetyl Chloride rCCl 1.798   1.950 0.152 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.821 0.155 1 2
PO- phosphorus monoxide anion rOP 1.540   1.695 0.155 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.207 0.157 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.880 0.159 1 2
CCl2 dichloromethylene rCCl 1.711   1.871 0.160 1 2
HOCl hypochlorous acid rClO 1.691   1.855 0.164 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.605 0.165 1 2
As2 Arsenic diatomic rAs#As 2.103   2.268 0.166 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.941 0.167 1 3
Si2 Silicon diatomic rSiSi 2.246   2.415 0.169 1 2
FO Oxygen monofluoride rFO 1.354   1.524 0.170 1 2
CCl carbon monochloride rCCl 1.649   1.821 0.172 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.345 0.179 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.343 0.179 1 2
P2 Phosphorus diatomic rP#P 1.893   2.073 0.180 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.826 0.180 1 2
PS phosphorus sulfide rP=S 1.900   2.081 0.181 1 2
Br2 Bromine diatomic rBrBr 2.281   2.464 0.183 1 2
As4 Arsenic tetramer rAsAs 2.435   2.620 0.185 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.248 0.187 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.618 0.187 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.658 0.189 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.734 0.189 1 4
SSO Disulfur monoxide rS=O 1.456   1.648 0.192 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.613 0.199 1 2
SCl sulfur monochloride rSCl 1.975   2.176 0.200 1 2
I2 Iodine diatomic rII 2.665   2.868 0.202 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.799 0.203 1 3
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.525 0.204 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.902 0.213 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.350 0.214 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.682 0.215 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.621 0.221 2 3
PCl phosphorus chloride rPCl 2.018   2.239 0.221 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.635 0.231 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.251 0.231 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.357 0.233 1 5
SSO Disulfur monoxide rS=S 1.884   2.127 0.243 2 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.793 0.254 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.840 0.254 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.246 0.258 1 2
S2 Sulfur diatomic rS=S 1.889   2.148 0.259 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.247 0.356 1 2
C3H3NO Oxazole rCH 1.075   1.437 0.362 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.411 0.371 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.478 0.391 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 2.052 0.411 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   2.248 0.650 1 2
476 molecules.