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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 MP2=FULL/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.089 -0.441 5 13
Cu2 Copper diatomic rCuCu 2.220   2.017 -0.203 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.599 -0.126 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.638 -0.107 1 2
CuH Copper monohydride rCuH 1.463   1.369 -0.094 1 2
PS phosphorus sulfide rP=S 1.900   1.820 -0.080 1 2
Si2 Silicon diatomic rSiSi 2.246   2.166 -0.080 1 2
LiO lithium oxide rLiO 1.688   1.613 -0.075 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.983 -0.069 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.521 -0.055 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.081 -0.049 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.512 -0.048 3 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.732 -0.044 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.085 -0.041 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.496 -0.040 1 5
SiN Silicon nitride rSiN 1.575   1.536 -0.039 1 2
CN Cyano radical rC#N 1.172   1.135 -0.037 1 2
C2H Ethynyl radical rC#C 1.217   1.180 -0.037 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.464 -0.033 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.439 -0.033 6 8
CP Carbon monophosphide rC#P 1.562   1.530 -0.033 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.528 -0.033 1 5
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.215 -0.031 1 2
C6H5OCH3 Anisole rCO 1.399   1.370 -0.029 1 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.898 -0.028 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.293 -0.028 1 2
C7H16 heptane rCH 1.121 ±0.007 1.093 -0.028 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.085 -0.027 1 5
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.447 -0.026 1 3
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.089 -0.026 2 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.509 -0.025 1 2
HS+ sulfur monohydride cation rSH 1.374   1.349 -0.025 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.086 -0.025 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.267 -0.025 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.450 -0.025 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.084 -0.021 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.088 -0.021 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.085 -0.020 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.493 -0.020 9 10
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.510 -0.020 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.511 -0.019 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.512 -0.019 1 2
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
HeH+ Helium hydride cation rHHe 0.790   0.772 -0.018 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.463 -0.017 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.963 -0.017 6 8
CH3CH2CHO Propanal rCH 1.103   1.086 -0.017 1 6
LiOH lithium hydroxide rOH 0.969   0.953 -0.017 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.083 -0.016 1 6
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.509 -0.016 1 3
B2H6 Diborane rBH 1.320   1.304 -0.016 1 3
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
MgO magnesium oxide rMgO 1.749   1.733 -0.016 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.531 -0.015 1 2
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.460 -0.015 3 4
SiC silicon monocarbide rCSi 1.722   1.708 -0.014 1 2
H2Se Hydrogen selenide rSeH 1.460   1.446 -0.014 1 2
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
C2H2O2 Ethanedial rCC 1.526   1.512 -0.014 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.301 -0.013 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.105 -0.013 1 3
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.331 -0.013 2 3
C6H5OCH3 Anisole rCO 1.433   1.420 -0.013 7 8
HBr+ hydrogen bromide cation rHBr 1.448   1.436 -0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.103 -0.013 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
C5H6 Propellane rCC 1.525 ±0.002 1.513 -0.012 1 2
C5H8 Cyclopentene rCC 1.518   1.506 -0.012 2 4
CH2 Methylene rCH 1.085   1.073 -0.012 1 2
C10H8 Azulene rC:C 1.414   1.403 -0.012 7 9
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
C2H3Cl Ethene, chloro- rCH 1.090   1.078 -0.012 1 4
CH3CH2OH Ethanol rCH 1.098   1.087 -0.011 1 6
P2H4 Diphosphine rPH 1.417   1.406 -0.011 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.497 -0.011 2 6
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
HBr hydrogen bromide rHBr 1.414 ±0.000 1.404 -0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.502 -0.010 2 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
C7H16 heptane rCC 1.534   1.524 -0.010 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.081 -0.010 3 9
P2H4 Diphosphine rPH 1.414   1.404 -0.010 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.077 -0.010 11 12
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
AsH3 Arsine rAsH 1.511 ±0.000 1.501 -0.010 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.534 -0.010 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.090 -0.010 3 6
BN boron nitride rB=N 1.325   1.316 -0.009 1 2
GeH germylidene rGeH 1.588   1.579 -0.009 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.086 -0.009 5 8
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.083 -0.009 2 7
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.423 -0.009 4 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.781 -0.009 1 3
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.089 -0.009 3 7
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.320 -0.009 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.700 -0.009 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.515 -0.009 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.009 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.467 -0.009 5 6
C3H4O Cyclopropanone rCC 1.575   1.566 -0.009 3 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
SiH+ silicon monohydride cation rSiH 1.504   1.496 -0.008 1 2
CH3OCHO methyl formate rCH 1.101   1.093 -0.008 3 8
C3H7SH 1-Propanethiol rCC 1.529   1.521 -0.008 7 10
CH3COCl Acetyl Chloride rCC 1.506   1.498 -0.008 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.557 -0.008 3 4
CH2CO Ketene rCH 1.083   1.075 -0.008 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.413 -0.008 1 2
D2 Deuterium diatomic rDD 0.742   0.734 -0.008 1 2
CH3ONO Methyl nitrite rCH 1.090   1.082 -0.008 1 3
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.008 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.008 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.091 -0.007 2 6
CH3CH2CH2CH3 Butane rCC 1.531   1.524 -0.007 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.473 -0.007 1 2
CH3NO nitrosomethane rCH 1.094   1.087 -0.007 1 4
PH phosphorus monohydride rPH 1.422   1.415 -0.007 1 2
C4H6O Cyclobutanone rCC 1.556   1.549 -0.007 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.090 -0.007 5 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.007 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.508 -0.007 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.075 -0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
HS Mercapto radical rSH 1.341   1.334 -0.007 1 2
C4H10O Ethoxy ethane rCC 1.517   1.511 -0.006 2 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.268 -0.006 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.268 -0.006 1 2
DS Mercapto-d rSD 1.341   1.334 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
C4H6 Cyclobutene rCC 1.517   1.511 -0.006 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.508 -0.006 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.096 -0.006 1 6
BH3 boron trihydride rBH 1.190   1.184 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.085 -0.006 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.747 -0.006 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.714 -0.006 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.076 -0.005 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.087 -0.005 4 11
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
SiHCl3 Trichlorosilane rSiH 1.464   1.459 -0.005 1 2
HO2 Hydroperoxy radical rOO 1.331   1.325 -0.005 1 2
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.085 -0.005 1 2
BH Boron monohydride rBH 1.232   1.227 -0.005 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.094 -0.005 1 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.095 -0.005 1 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.094 -0.005 2 6
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.087 -0.005 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.456 -0.004 1 2
PO Phosphorus monoxide rP=O 1.476   1.472 -0.004 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.422 -0.004 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.466 -0.004 1 3
HS- mercapto anion rSH 1.343   1.339 -0.004 1 2
C4H6 Cyclobutene rCH 1.094   1.090 -0.004 3 7
C4H8 cyclobutane rCH 1.093   1.089 -0.004 1 5
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.643 -0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
CH3NO nitrosomethane rCH 1.092   1.088 -0.004 1 5
C4H10O Ethoxy ethane rCH 1.092   1.088 -0.004 4 10
CH3ONO Methyl nitrite rNO 1.398   1.394 -0.004 2 6
CH Methylidyne rCH 1.120   1.116 -0.004 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.086 -0.004 2 7
C5H6 Propellane rCC 1.596 ±0.005 1.592 -0.004 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.524 -0.004 1 3
CH3OCHO methyl formate rCH 1.086   1.083 -0.003 1 5
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.760 -0.003 1 3
C4H10O Ethoxy ethane rCH 1.090   1.087 -0.003 4 12
C4H10O Propane, 2-methoxy- rCH 1.095   1.092 -0.003 1 2
C2H5N Aziridine rCH 1.083   1.080 -0.003 3 5
C4H10O Ethoxy ethane rCH 1.100   1.097 -0.003 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.089 -0.003 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.970 -0.003 1 2
HClO4 perchloric acid rOH 0.980   0.977 -0.003 3 6
BeH beryllium monohydride rBeH 1.343   1.340 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.097 -0.003 3 8
C5H8 Ethenylcyclopropane rCC 1.475   1.472 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.089 -0.003 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.088 -0.003 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.089 -0.003 3 6
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
C2H5N Aziridine rCH 1.084   1.081 -0.003 3 6
CH2NN diazomethane rCH 1.075   1.072 -0.003 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.087 -0.003 9 11
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.468 -0.002 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.430 -0.002 8 10
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.549 -0.002 3 6
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.312 -0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.508 -0.002 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.396 -0.002 1 3
As4 Arsenic tetramer rAsAs 2.435   2.433 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.413 -0.002 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.495 -0.002 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.403 -0.002 2 9
AlH aluminum monohydride rAlH 1.648   1.646 -0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.089 -0.002 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.348 -0.002 1 4
HCCl Chloromethylene rCCl 1.696 ±0.003 1.694 -0.002 1 2
NH Imidogen rNH 1.036   1.035 -0.002 1 2
NH2F monofluoroamine rNF 1.433   1.431 -0.002 1 2
BeCl beryllium monochloride rBeCl 1.797   1.796 -0.002 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.090 -0.002 5 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.087 -0.002 9 10
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.694 -0.001 1 3
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.773 -0.001 1 2
C10H8 Azulene rC:C 1.398   1.397 -0.001 1 3
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.095 -0.001 1 5
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
CH3COCl Acetyl Chloride rCCl 1.798   1.797 -0.001 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.369 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.088 -0.001 4 10
C2H3Cl Ethene, chloro- rCH 1.079   1.078 -0.001 2 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.072 -0.001 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 2 6
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.326 -0.001 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.369 -0.001 1 5
C3H6 Cyclopropane rCC 1.501   1.500 -0.001 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.941 -0.001 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.710 -0.001 1 5
C6H6 Fulvene rCH 1.080 ±0.005 1.079 -0.001 5 11
C10H8 Azulene rCH 1.084   1.083 -0.001 4 14
CHClCCl2 Trichloroethylene rCCl 1.712   1.712 0.000 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.086 0.000 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 0.000 2 7
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 0.000 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.088 0.000 4 6
C10H8 Azulene rCH 1.080   1.080 0.000 9 17
CH3CH2OH Ethanol rCH 1.088   1.088 0.000 1 5
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 5
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.804 0.000 8 9
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.693 0.000 1 2
C2H3 vinyl rCH 1.085   1.085 0.000 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.085 0.000 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.080 0.000 2 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.001 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.464 0.001 2 3
SiH2F2 difluorosilane rSiH 1.462   1.462 0.001 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.088 0.001 1 2
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.079 0.001 3 8
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.412 0.001 1 2
CHONH2 formamide rNH 1.001   1.002 0.001 3 6
DO Hydroxyl-d rDO 0.970   0.971 0.002 1 2
CH3ONO Methyl nitrite rCO 1.437   1.439 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.087 0.002 1 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.507 0.002 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.360 0.002 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.088 0.002 1 4
CH3OCHO methyl formate rCO 1.437   1.440 0.003 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.723 0.003 2 5
C10H8 naphthalene rC:C 1.410   1.413 0.003 2 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.358 0.003 3 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.567 0.003 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.089 0.003 3 5
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.275 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.220 0.003 2 5
C10H8 Azulene rCH 1.081   1.085 0.003 1 11
BS boron sulfide rBS 1.609   1.612 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
N3 azide radical rNN 1.181   1.184 0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.087 0.003 3 9
NSe Nitrogen monoselenide rN=Se 1.652   1.655 0.004 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.298 0.004 1 2
CHONH2 formamide rNH 1.001   1.005 0.004 3 5
C10H8 Azulene rCH 1.083   1.086 0.004 5 15
B2 Boron diatomic rBB 1.590   1.594 0.004 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.333 0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.357 0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.766 0.004 1 3
C4H6O Cyclobutanone rCC 1.527   1.531 0.004 2 3
MgH magnesium monohydride rMgH 1.730   1.734 0.004 1 2
CCl2 dichloromethylene rCCl 1.711   1.716 0.004 1 2
HNO3 Nitric acid rNO 1.406   1.411 0.005 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.782 0.005 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.135 0.005 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.006 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.520 0.006 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.085 0.006 1 9
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.259 0.006 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.178 0.006 1 2
MgF Magnesium monofluoride rMgF 1.750   1.756 0.006 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.559 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.810 0.006 5 8
CCl2O Phosgene rCCl 1.737   1.743 0.006 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.464 0.007 2 5
ClCN chlorocyanogen rCCl 1.629   1.636 0.007 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
C3H7N Cyclopropylamine rCH 1.080   1.087 0.007 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.680 0.007 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.423 0.007 1 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.497 0.007 8 14
C4H10O Ethoxy ethane rCO 1.411   1.418 0.007 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.272 0.007 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.324 0.008 1 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.940 0.008 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.096 0.008 2 7
CH3CH2OH Ethanol rCH 1.086   1.094 0.008 2 8
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.346 0.009 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.396 0.009 1 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
F2 Fluorine diatomic rFF 1.412   1.421 0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.750 0.009 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.042 0.009 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.354 0.009 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.934 0.009 1 4
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
OH- hydroxide anion rOH 0.964   0.973 0.009 1 2
CS carbon monosulfide rC#S 1.535   1.545 0.010 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.432 0.010 5 14
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.716 0.010 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.934 0.010 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.662 0.010 1 2
HOBr Hypobromous acid rOH 0.961   0.971 0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.072 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.417 0.010 2 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
CH2NN diazomethane rN=N 1.139   1.150 0.011 2 3
MgOH magnesium hydroxide rOH 0.940   0.951 0.011 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.607 0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.747 0.011 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.078 0.011 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.356 0.011 2 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.758 0.011 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.031 0.011 1 3
CH3OCHO methyl formate rCO 1.334   1.345 0.011 2 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.514 0.012 1 2
LiOH lithium hydroxide rLiO 1.582   1.593 0.012 1 2
NF nitrogen fluoride rNF 1.317   1.329 0.012 1 2
BO boron monoxide rB=O 1.205   1.216 0.012 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.279 0.012 1 2
CH2NN diazomethane rC=N 1.300   1.312 0.012 1 2
AlC Aluminum carbide rC=Al 1.955   1.967 0.012 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.363 0.012 1 4
MgOH magnesium hydroxide rMgO 1.767   1.779 0.012 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.169 0.012 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.024 0.012 1 2
C10H8 Azulene rC:C 1.377   1.389 0.012 5 7
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.108 0.012 1 2
CF Fluoromethylidyne rCF 1.276   1.289 0.013 1 2
MgS magnesium sulfide rMgS 2.143   2.155 0.013 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.200 0.013 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
CCl carbon monochloride rCCl 1.649   1.662 0.013 1 2
GeF Germanium monofluoride rFGe 1.745   1.758 0.013 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.013 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.067 0.013 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.415 0.013 1 4
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.750 0.014 1 2
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.342 0.014 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.788 0.014 1 3
C4H8O2 1,3-Dioxane rCO 1.393   1.407 0.014 1 2
C2H2 Acetylene rC#C 1.203   1.217 0.014 1 2
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.218 0.015 2 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.531 0.015 4 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.826 0.016 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.671 0.016 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.714 0.016 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.747 0.017 1 2
C10H8 Azulene rC:C 1.484   1.501 0.017 7 8
BeF Beryllium monofluoride rBeF 1.361   1.378 0.017 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.501 0.017 4 11
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.197 0.017 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
CH2CO Ketene rC=O 1.162   1.179 0.017 2 3
CCl2O Phosgene rC=O 1.177   1.194 0.017 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.189 0.017 1 2
F2O Difluorine monoxide rFO 1.405   1.423 0.018 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.525 0.018 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.595 0.018 1 5
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.461 0.018 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.210 0.018 2 4
OCSe Carbonyl selenide rC=O 1.159   1.177 0.019 1 2
MgCl magnesium monochloride rMgCl 2.199   2.218 0.019 1 2
HNCO Isocyanic acid rC=O 1.164   1.183 0.019 3 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.190 0.019 1 2
PCl phosphorus chloride rPCl 2.018   2.037 0.019 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.078 0.020 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.183 0.020 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.222 0.020 2 4
NaH sodium hydride rNaH 1.887 ±0.000 1.906 0.020 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.488 0.021 1 2
SiH3F monofluorosilane rSiF 1.595   1.616 0.021 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.403 0.021 1 4
C2 Carbon diatomic rC=C 1.243   1.264 0.021 1 2
C5H8O Cyclopentanone rCC 1.504   1.526 0.022 2 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.735 0.022 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.150 0.022 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.035 0.022 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.188 0.022 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.280 0.022 1 2
SiF silicon monofluoride rSiF 1.604   1.627 0.022 1 2
ClCN chlorocyanogen rC#N 1.161   1.183 0.023 2 3
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.953 0.023 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.200 0.023 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.878 0.023 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.784 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.025 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.439 0.025 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.492 0.026 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.616 0.026 1 2
PF phosphorus monofluoride rFP 1.593   1.619 0.027 1 2
Br2 Bromine diatomic rBrBr 2.281   2.308 0.027 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.581 0.027 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.623 0.027 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
HOBr Hypobromous acid rBrO 1.834   1.861 0.027 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.193 0.027 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.086 0.028 12 13
CH3ONO Methyl nitrite rN=O 1.182   1.210 0.028 6 7
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.693 0.028 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.684 0.028 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.742 0.028 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.623 0.028 1 2
PF2 Phosphorus difluoride rPF 1.579   1.607 0.028 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.165 0.029 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.382 0.029 5 10
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.640 0.030 1 2
AlO Aluminum monoxide rAlO 1.618   1.648 0.030 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.391 0.030 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.642 0.030 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.659 0.031 1 2
S2 Sulfur diatomic rS=S 1.889   1.920 0.031 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.173 0.031 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.493 0.031 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.566 0.032 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.753 0.032 1 2
N2 Nitrogen diatomic rN#N 1.098   1.130 0.032 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.445 0.032 1 2
SSO Disulfur monoxide rS=S 1.884   1.917 0.032 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.542 0.033 1 2
BrO Bromine monoxide rOBr 1.718   1.750 0.033 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.673 0.033 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.467 0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.643 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.182 0.036 2 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.928 0.037 1 2
NO+ nitric oxide cation rN=O 1.066   1.103 0.037 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.538 0.038 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.623 0.038 1 3
O2 Oxygen diatomic rO=O 1.208   1.246 0.038 1 2
P2 Phosphorus diatomic rP#P 1.893   1.932 0.039 1 2
As2 Arsenic diatomic rAs#As 2.103   2.142 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.585 0.040 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.481 0.041 1 2
PO- phosphorus monoxide anion rOP 1.540   1.581 0.041 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.041 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.441 0.041 2 3
GeO Germanium monoxide rOGe 1.625   1.668 0.043 1 2
SO Sulfur monoxide rS=O 1.481   1.524 0.043 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.064 0.043 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.869 0.044 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.865 0.044 1 2
PN Phosphorus mononitride rP#N 1.491   1.536 0.045 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.450 0.046 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.735 0.046 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.586 0.047 1 5
SSO Disulfur monoxide rS=O 1.456   1.504 0.048 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.690 0.049 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.131 0.053 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.296 0.054 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.481 0.057 1 2
SF Monosulfur monofluoride rSF 1.599   1.656 0.057 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.508 0.060 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.671 0.068 1 3
O2+ diatomic oxygen cation rOO 1.116   1.187 0.071 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
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.680 0.082 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.074 0.098 1 2
Li2 Lithium diatomic rLiLi 2.673   2.773 0.100 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.409 0.108 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.763 0.108 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.112 0.109 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.708 0.114 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
CaO Calcium monoxide rOCa 1.822   2.042 0.220 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
C4H10O Methyl propyl ether rCH 1.099   1.413 0.314 1 2
539 molecules.