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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.090 -0.440 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.997 -0.080 1 2
PS phosphorus sulfide rP=S 1.900   1.829 -0.071 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.083 -0.047 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.514 -0.046 3 5
CN Cyano radical rC#N 1.172   1.126 -0.046 1 2
CP Carbon monophosphide rC#P 1.562   1.517 -0.045 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.412 -0.045 2 5
C2H Ethynyl radical rC#C 1.217   1.174 -0.043 1 2
SiN Silicon nitride rSiN 1.575   1.533 -0.042 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.362 -0.040 1 4
CH3ONO Methyl nitrite rNO 1.398   1.359 -0.039 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.497 -0.039 1 5
C4H10O Ethoxy ethane rCH 1.100   1.062 -0.038 2 6
C6H5OCH3 Anisole rCO 1.399   1.365 -0.034 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.529 -0.032 1 5
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.567 -0.029 1 2
C4H10O Ethoxy ethane rCH 1.092   1.065 -0.027 4 10
CH2O2 Dioxirane rOO 1.516 ±0.003 1.489 -0.027 4 5
SiC silicon monocarbide rCSi 1.722   1.697 -0.025 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.910 -0.024 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.449 -0.024 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.511 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
CH2NN diazomethane rCH 1.075   1.051 -0.024 1 4
C4H10O Ethoxy ethane rCH 1.090   1.068 -0.022 4 12
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.022 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.084 -0.021 1 7
FO Oxygen monofluoride rFO 1.354   1.334 -0.021 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.454 -0.021 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.309 -0.020 1 4
N(CH3)3 Trimethylamine rCH 1.109   1.090 -0.019 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.086 -0.019 2 5
C5H9N Pentanenitrile rCC 1.478   1.459 -0.019 4 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.512 -0.018 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.962 -0.018 6 8
HO2 Hydroperoxy radical rOO 1.331   1.313 -0.017 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
F2O Difluorine monoxide rFO 1.405   1.388 -0.017 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.137 -0.017 1 2
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
C3H6O Propylene oxide rCC 1.513   1.497 -0.016 2 6
HeH+ Helium hydride cation rHHe 0.790   0.774 -0.016 1 2
LiO lithium oxide rLiO 1.688   1.672 -0.016 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.429 -0.016 7 8
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
BrO Bromine monoxide rOBr 1.718   1.702 -0.015 1 2
HOBr Hypobromous acid rBrO 1.834   1.819 -0.015 2 3
NSe Nitrogen monoselenide rN=Se 1.652   1.636 -0.015 1 2
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
GeH germylidene rGeH 1.588   1.573 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C6H5OCH3 Anisole rCO 1.433   1.418 -0.015 7 8
HCCl Chloromethylene rCH 1.119 ±0.036 1.105 -0.014 1 3
CH3ONO Methyl nitrite rCH 1.102   1.088 -0.014 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.385 -0.013 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.484 -0.013 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.356 -0.013 1 5
CH3COCl Acetyl Chloride rCC 1.506   1.493 -0.013 1 2
H2Se Hydrogen selenide rSeH 1.460   1.447 -0.013 1 2
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.500 -0.012 2 5
CH3COCH2CH3 2-Butanone rCC 1.531   1.519 -0.012 3 4
C5H8 Cyclopentene rCC 1.518   1.506 -0.012 2 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.358 -0.012 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.012 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.499 -0.012 1 2
C10H8 Azulene rC:C 1.414   1.403 -0.012 7 9
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.913 -0.011 1 3
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
C2H2O2 Ethanedial rCC 1.526   1.515 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
CuH Copper monohydride rCuH 1.463   1.452 -0.011 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.084 -0.011 5 8
F2 Fluorine diatomic rFF 1.412   1.401 -0.011 1 2
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
C2H3Cl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.010 1 2
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
HCCl Chloromethylene rCCl 1.696 ±0.003 1.686 -0.010 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.915 -0.010 1 4
CH3CH2OH Ethanol rCH 1.098   1.088 -0.010 1 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.405 -0.010 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.700 -0.009 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.412 -0.009 1 2
C5H5N Pyridine rC:C 1.400   1.391 -0.009 2 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.148 -0.009 1 2
NH2F monofluoroamine rNF 1.433   1.424 -0.009 1 2
CH3CH2CHO Propanal rCC 1.509   1.500 -0.009 2 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.765 -0.009 1 3
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.082 -0.009 3 9
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.337 -0.008 1 2
N3 azide radical rNN 1.181   1.173 -0.008 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.745 -0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.209 -0.008 2 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.084 -0.008 2 7
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.090 -0.008 3 7
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.517 -0.008 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.092 -0.008 3 6
CH3CH2CH2CH3 Butane rCC 1.531   1.523 -0.008 1 2
BN boron nitride rB=N 1.325   1.317 -0.008 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.501 -0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.507 -0.007 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.095 -0.007 1 6
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.074 -0.007 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.518 -0.007 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.468 -0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.508 -0.007 5 6
CH3ONO Methyl nitrite rCH 1.090   1.083 -0.007 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.524 -0.006 1 2
CH Methylidyne rCH 1.120   1.114 -0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
CH3COCH2CH3 2-Butanone rCH 1.095   1.089 -0.006 4 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
OH Hydroxyl radical rOH 0.970   0.964 -0.006 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.382 -0.006 1 4
CH3OCHO methyl formate rCH 1.101   1.095 -0.006 3 8
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
BH Boron monohydride rBH 1.232   1.227 -0.006 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.338 -0.006 2 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.082 -0.006 2 3
CH3NO nitrosomethane rCH 1.094   1.088 -0.006 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
CH3COCH2CH3 2-Butanone rCH 1.096   1.091 -0.005 1 7
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.519 -0.005 1 3
CH3OCHO methyl formate rCO 1.437   1.432 -0.005 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.427 -0.005 8 10
NH Imidogen rNH 1.036   1.031 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.088 -0.005 4 8
CH3COCH2CH3 2-Butanone rCH 1.093   1.088 -0.005 4 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.344 -0.005 1 2
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
P2H4 Diphosphine rPH 1.417   1.412 -0.005 1 3
CH3COCH2CH3 2-Butanone rCH 1.091   1.086 -0.005 1 6
CH3NO3 Methyl nitrate rCH 1.088   1.083 -0.005 5 6
HClO4 perchloric acid rOH 0.980   0.975 -0.005 3 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.089 -0.005 4 10
HOCl hypochlorous acid rOH 0.973 ±0.002 0.969 -0.005 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -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
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.771 -0.004 1 2
D2 Deuterium diatomic rDD 0.742   0.737 -0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.737 -0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
HD Deuterium hydride rDH 0.741   0.737 -0.004 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.078 -0.004 2 5
As4 Arsenic tetramer rAsAs 2.435   2.431 -0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.095 -0.004 2 6
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.511 -0.004 1 3
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
C4H6 Cyclobutene rCH 1.094   1.090 -0.004 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.091 -0.004 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.349 -0.003 1 2
CF Fluoromethylidyne rCF 1.276   1.273 -0.003 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.562 -0.003 3 4
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.644 -0.003 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.473 -0.003 5 6
SiHCl3 Trichlorosilane rSiH 1.464   1.461 -0.003 1 2
C10H8 Azulene rC:C 1.398   1.395 -0.003 1 3
C3H4O Methylketene rCH 1.083   1.080 -0.003 2 5
NH3BF3 Amminetrifluoroboron rBN 1.673   1.670 -0.003 1 2
MgO magnesium oxide rMgO 1.749   1.746 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
SiH3F monofluorosilane rSiH 1.476   1.474 -0.003 1 3
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.693 -0.002 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.089 -0.002 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.094 -0.002 1 5
BCl boron monochloride rBCl 1.719 ±0.000 1.717 -0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.084 -0.002 1 5
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
Br2 Bromine diatomic rBrBr 2.281   2.279 -0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
CH2NN diazomethane rC=N 1.300   1.298 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
CH3ONO Methyl nitrite rCO 1.437   1.435 -0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.478 -0.002 1 2
BeH beryllium monohydride rBeH 1.343   1.341 -0.002 1 2
P2H4 Diphosphine rPH 1.414   1.412 -0.002 1 4
C5H10 2-Pentene, (Z)- rCH 1.092   1.090 -0.002 1 2
CCl carbon monochloride rCCl 1.649   1.648 -0.002 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.178 -0.002 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.090 -0.001 2 6
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.091 -0.001 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
C4H6O Cyclobutanone rCC 1.556   1.555 -0.001 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.527 -0.001 1 3
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C6H5OH phenol rCH 1.082   1.081 -0.001 4 11
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.763 -0.001 1 3
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.314 -0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.091 -0.001 3 6
C10H8 Azulene rC:C 1.405 ±0.001 1.404 -0.001 2 9
HS Mercapto radical rSH 1.341   1.340 -0.001 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.758 -0.001 1 2
HNO3 Nitric acid rNO 1.406   1.406 0.000 1 2
DS Mercapto-d rSD 1.341   1.340 0.000 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.505 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.697 0.000 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 0.000 3 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.000 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.470 0.000 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.546 0.000 1 2
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 0.000 4 5
C10H8 Azulene rCH 1.084   1.084 0.000 4 14
NF nitrogen fluoride rNF 1.317   1.317 0.000 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.767 0.000 1 4
SiH Silylidyne rSiH 1.520   1.520 0.000 1 2
C6H5OH phenol rCH 1.084   1.084 0.000 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 0.000 2 7
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.275 0.000 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.000 1 2
C4H10O Ethoxy ethane rCC 1.517   1.517 0.000 2 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.463 0.000 2 3
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
C5H6 Propellane rCC 1.596 ±0.005 1.596 0.000 2 5
SiH+ silicon monohydride cation rSiH 1.504   1.504 0.000 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.810 0.000 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.091 0.000 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.552 0.001 3 6
CH3OCHO methyl formate rCO 1.334   1.335 0.001 2 3
BrF3 Bromine trifluoride rFBr 1.721   1.722 0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.094 0.001 3 12
C10H8 Azulene rCH 1.080   1.080 0.001 9 17
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.188 0.001 1 3
C2H3Cl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.412 0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.081 0.001 2 6
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.629 0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 5
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
CH3CH2OH Ethanol rCH 1.088   1.089 0.001 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.086 0.001 2 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.678 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.779 0.002 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
H2CS Thioformaldehyde rC=S 1.611   1.612 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.462 0.002 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.318 0.002 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
CHONH2 formamide rNH 1.001   1.003 0.002 3 6
C2H3 vinyl rCH 1.085   1.087 0.002 2 4
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.445 0.002 1 2
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.081 0.003 3 8
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.139 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
MgH magnesium monohydride rMgH 1.730   1.732 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.496 0.003 2 3
HO2 Hydroperoxy radical rOH 0.971   0.974 0.003 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.748 0.003 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.088 0.003 1 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.330 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.004 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
C10H8 Azulene rCH 1.081   1.085 0.004 1 11
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.333 0.004 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.004 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.090 0.004 1 4
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.516 0.004 2 3
BS boron sulfide rBS 1.609   1.613 0.004 1 2
CS carbon monosulfide rC#S 1.535   1.539 0.004 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.271 0.004 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.656 0.004 1 2
SiH2F2 difluorosilane rSiH 1.462   1.466 0.004 1 4
C10H8 Azulene rCH 1.083   1.087 0.004 5 15
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.004 1 2
AlH aluminum monohydride rAlH 1.648   1.652 0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.089 0.005 3 9
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
CHONH2 formamide rNH 1.001   1.006 0.005 3 5
ClCN chlorocyanogen rCCl 1.629   1.634 0.005 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.645 0.005 1 2
C3H4O Methylketene rCH 1.083   1.088 0.005 3 6
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.169 0.005 1 2
CCl2O Phosgene rC=O 1.177   1.182 0.006 1 2
ClCN chlorocyanogen rC#N 1.161   1.166 0.006 2 3
C6H5OH phenol rCH 1.076   1.082 0.006 3 10
CH2CO Ketene rC=O 1.162   1.168 0.006 2 3
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.208 0.006 2 4
C4H8O2 Ethyl acetate rCO 1.345   1.351 0.006 2 3
C6H5OH phenol rCO 1.364   1.370 0.006 1 7
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.421 0.007 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.497 0.007 8 14
NO- nitric oxide anion rN=O 1.258 ±0.010 1.265 0.007 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.173 0.007 1 2
C4H6O Cyclobutanone rCC 1.527   1.534 0.007 2 3
C3H7N Cyclopropylamine rCH 1.080   1.087 0.007 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.199 0.007 2 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.738 0.007 1 2
CH3CH2OH Ethanol rCH 1.086   1.094 0.008 2 8
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.618 0.008 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.336 0.008 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.190 0.008 6 7
HSSSH trisulfane rSS 2.054 ±0.000 2.062 0.008 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.744 0.008 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.359 0.008 1 4
NH2CONH2 Urea rNH 0.998   1.006 0.009 4 8
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.783 0.009 1 2
B2 Boron diatomic rBB 1.590   1.599 0.009 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.175 0.009 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.212 0.009 2 4
OCSe Carbonyl selenide rC=O 1.159   1.168 0.009 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.675 0.009 1 2
BO boron monoxide rB=O 1.205   1.214 0.009 1 2
C2H2 Acetylene rC#C 1.203   1.212 0.010 1 2
GeF Germanium monofluoride rFGe 1.745   1.755 0.010 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.022 0.010 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.022 0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.152 0.010 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.563 0.010 1 2
BF3 Borane, trifluoro- rBF 1.307   1.317 0.010 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.772 0.010 1 3
C10H8 Azulene rC:C 1.377   1.387 0.010 5 7
CH3CH2O Ethoxy radical rCH 1.088   1.098 0.010 2 7
CCl2O Phosgene rCCl 1.737   1.747 0.011 2 3
SF Monosulfur monofluoride rSF 1.599   1.610 0.011 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.999 0.011 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
MgOH magnesium hydroxide rOH 0.940   0.951 0.011 1 3
C4H8O2 1,3-Dioxane rCO 1.393   1.405 0.012 1 2
SCl sulfur monochloride rSCl 1.975   1.987 0.012 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.184 0.012 1 2
PO Phosphorus monoxide rP=O 1.476   1.488 0.012 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.590 0.013 1 5
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.279 0.014 1 2
C10H8 Azulene rC:C 1.484   1.498 0.014 7 8
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
AlO Aluminum monoxide rAlO 1.618   1.632 0.014 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.512 0.015 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.103 0.015 2 5
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.016 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.111 0.016 1 2
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.623 0.016 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.814 0.016 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.561 0.016 1 4
BeF Beryllium monofluoride rBeF 1.361   1.377 0.016 1 2
NO+ nitric oxide cation rN=O 1.066   1.082 0.016 1 2
O2 Oxygen diatomic rO=O 1.208   1.224 0.017 1 2
C2 Carbon diatomic rC=C 1.243   1.260 0.017 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.551 0.017 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.706 0.017 1 2
MgS magnesium sulfide rMgS 2.143   2.160 0.017 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.613 0.017 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.612 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
BeCl beryllium monochloride rBeCl 1.797   1.815 0.018 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.742 0.018 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.664 0.018 1 2
PF2 Phosphorus difluoride rPF 1.579   1.598 0.018 1 2
LiOH lithium hydroxide rLiO 1.582   1.600 0.019 1 2
PO- phosphorus monoxide anion rOP 1.540   1.559 0.019 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.910 0.019 1 2
BeS beryllium sulfide rBe=S 1.742   1.761 0.019 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.559 0.020 1 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.081 0.020 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.756 0.020 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.950 0.020 1 2
GeO Germanium monoxide rOGe 1.625   1.645 0.020 1 2
SiH3F monofluorosilane rSiF 1.595   1.615 0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.528 0.021 1 2
SO Sulfur monoxide rS=O 1.481   1.502 0.021 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.521 0.021 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.080 0.021 1 3
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.042 0.022 1 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.089 0.022 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.736 0.022 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.663 0.022 1 3
MgOH magnesium hydroxide rMgO 1.767   1.789 0.022 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.608 0.023 1 3
SiF silicon monofluoride rSiF 1.604   1.627 0.023 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.485 0.023 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.436 0.023 1 2
As2 Arsenic diatomic rAs#As 2.103   2.128 0.025 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.615 0.025 1 2
C3O2 Carbon suboxide rC=O 1.146   1.171 0.025 2 4
BeO beryllium oxide rBe=O 1.331   1.356 0.025 1 2
SSO Disulfur monoxide rS=S 1.884   1.910 0.025 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.026 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.430 0.026 1 4
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.881 0.026 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.458 0.027 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.322 0.027 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.733 0.027 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.158 0.028 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.028 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.087 0.029 12 13
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.029 1 2
AlC Aluminum carbide rC=Al 1.955   1.985 0.030 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.595 0.031 1 2
SSO Disulfur monoxide rS=O 1.456   1.487 0.031 1 2
C3H4O Cyclopropanone rCC 1.575   1.606 0.031 3 4
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.857 0.032 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.432 0.032 2 3
CH2NN diazomethane rN=N 1.139   1.171 0.032 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.032 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.473 0.033 1 2
P2 Phosphorus diatomic rP#P 1.893   1.927 0.033 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.747 0.034 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.056 0.036 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.639 0.036 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.462 0.038 1 2
PN Phosphorus mononitride rP#N 1.491   1.529 0.038 1 2
O2+ diatomic oxygen cation rOO 1.116   1.155 0.039 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.965 0.040 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.546 0.044 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.406 0.045 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.518 0.051 1 2
C4H10O Ethoxy ethane rCO 1.411   1.466 0.055 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.508 0.060 5 6
ClFO3 Perchloryl fluoride rFCl 1.598   1.670 0.072 1 2
Li2 Lithium diatomic rLiLi 2.673   2.750 0.077 1 2
NaLi lithium sodium rLiNa 2.889   2.974 0.085 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.441 0.149 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.275 0.235 1 3
C5H8O Cyclopentanone rCC 1.504   1.761 0.257 2 3
C4H10O Methyl propyl ether rCH 1.099   1.412 0.313 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 2.235 0.878 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 2.143 1.068 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 2.198 1.123 4 7
465 molecules.