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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 B1B95/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.094 -0.436 5 13
B2 Boron diatomic rBB 1.590   1.467 -0.123 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.632 -0.093 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.666 -0.079 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.520 -0.056 11 15
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.999 -0.052 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.509 -0.051 3 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.203 -0.043 1 2
CuH Copper monohydride rCuH 1.463   1.420 -0.043 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.494 -0.042 1 5
C6H5OCH3 Anisole rCO 1.399   1.359 -0.040 1 7
As4 Arsenic tetramer rAsAs 2.435   2.398 -0.037 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.430 -0.037 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.089 -0.037 3 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.436 -0.036 6 8
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.495 -0.035 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.563 -0.033 2 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.528 -0.033 1 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.484 -0.032 4 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.895 -0.031 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.485 -0.029 3 9
As2 Arsenic diatomic rAs#As 2.103   2.074 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
CH3ONO Methyl nitrite rNO 1.398   1.372 -0.026 2 6
F2 Fluorine diatomic rFF 1.412   1.386 -0.026 1 2
C6H5OCH3 Anisole rCO 1.433   1.408 -0.025 7 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.488 -0.025 9 10
ScH Scandium monohydride rScH 1.775 ±0.000 1.751 -0.025 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.489 -0.024 1 8
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.482 -0.023 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.528 -0.023 9 12
C9H8 Indene rCC 1.415 ±0.170 1.392 -0.023 1 2
C4H4N2 Succinonitrile rCC 1.561   1.538 -0.023 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.308 -0.021 1 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.510 -0.021 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.412 -0.020 4 6
HNO3 Nitric acid rNO 1.406   1.386 -0.020 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.733 -0.020 1 2
C5H9N Pentanenitrile rCC 1.478   1.458 -0.020 4 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.510 -0.020 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.499 -0.019 3 7
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.092 -0.019 3 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.198 -0.019 2 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.349 -0.019 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.506 -0.019 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.332 -0.018 3 5
C3H4O Cyclopropanone rCC 1.575   1.557 -0.018 3 4
NH2F monofluoroamine rNF 1.433   1.415 -0.018 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.454 -0.017 1 2
LiO lithium oxide rLiO 1.688   1.671 -0.017 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.087 -0.017 1 7
FO Oxygen monofluoride rFO 1.354   1.338 -0.017 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.399 -0.016 3 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.399 -0.016 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.382 -0.016 1 3
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.429 -0.016 7 8
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.481 -0.016 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.089 -0.016 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
C10H8 Azulene rC:C 1.414   1.399 -0.016 7 9
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.249 -0.016 1 2
C5H8 Cyclopentene rCC 1.518   1.503 -0.015 2 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.460 -0.015 3 4
LiOH lithium hydroxide rOH 0.969   0.954 -0.015 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.965 -0.015 6 8
F2O Difluorine monoxide rFO 1.405   1.390 -0.015 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.306 -0.014 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.488 -0.014 1 2
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.412 -0.014 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.331 -0.014 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.929 -0.013 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.682 -0.013 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.696 -0.013 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.680 -0.012 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.399 -0.012 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.500 -0.012 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.553 -0.012 3 4
HO2 Hydroperoxy radical rOO 1.331   1.319 -0.012 1 2
C5H5N Pyridine rC:C 1.400   1.388 -0.012 2 5
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.496 -0.012 2 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.512 -0.012 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.495 -0.011 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.391 -0.011 1 4
CH2NN diazomethane rC=N 1.300   1.289 -0.011 1 2
CH3ONO Methyl nitrite rCO 1.437   1.426 -0.011 1 2
HS+ sulfur monohydride cation rSH 1.374   1.364 -0.011 1 2
C7H16 heptane rCC 1.534   1.523 -0.011 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.553 -0.011 1 2
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
C3H3NO Oxazole rCO 1.370 ±0.002 1.360 -0.010 1 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.304 -0.010 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.348 -0.009 1 2
C4H6 Cyclobutene rCC 1.517   1.508 -0.009 1 3
MgO magnesium oxide rMgO 1.749   1.740 -0.009 1 2
C4H6O Cyclobutanone rCC 1.556   1.547 -0.009 3 5
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.538 -0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.521 -0.008 7 10
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.408 -0.008 1 5
C2H3Cl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.424 -0.008 8 10
HeH+ Helium hydride cation rHHe 0.790   0.782 -0.008 1 2
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.265 -0.007 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.524 -0.007 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.669 -0.007 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.508 -0.007 5 6
NSe Nitrogen monoselenide rN=Se 1.652   1.645 -0.007 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.704 -0.007 1 5
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.398 -0.007 2 9
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
BeO beryllium oxide rBe=O 1.331   1.324 -0.007 1 2
CH3CH2CHO Propanal rCC 1.523   1.516 -0.007 1 2
CH3CH2CHO Propanal rCC 1.509   1.502 -0.007 2 3
NF nitrogen fluoride rNF 1.317   1.311 -0.006 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.474 -0.006 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
C4H10O Ethoxy ethane rCC 1.517   1.511 -0.006 2 4
C4H8O2 Ethyl acetate rCC 1.508   1.502 -0.006 1 2
C4H10O Ethoxy ethane rCO 1.411   1.405 -0.006 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.382 -0.006 1 4
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
C10H8 Azulene rC:C 1.398   1.392 -0.006 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.347 -0.006 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.538 -0.006 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.081 -0.006 11 12
C6H5OH phenol rC:C 1.398   1.392 -0.006 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.166 -0.005 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.523 -0.005 1 3
C6H5OH phenol rCO 1.364   1.359 -0.005 1 7
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.161 -0.005 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.090 -0.005 5 8
CH2PH Phosphaethene rCH 1.090 ±0.015 1.085 -0.005 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.509 -0.005 1 4
P2 Phosphorus diatomic rP#P 1.893   1.889 -0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.086 -0.005 3 9
SiN Silicon nitride rSiN 1.575   1.570 -0.005 1 2
O2 Oxygen diatomic rO=O 1.208   1.203 -0.005 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.287 -0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.095 -0.005 3 6
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.087 -0.005 2 7
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
C4H4N2 1,3-Diazine rCH 1.087   1.083 -0.004 1 7
PN Phosphorus mononitride rP#N 1.491   1.487 -0.004 1 2
CP Carbon monophosphide rC#P 1.562   1.558 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
C5H8 Ethenylcyclopropane rCC 1.475   1.471 -0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.198 -0.004 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.094 -0.004 3 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.467 -0.004 1 5
N3 azide radical rNN 1.181   1.178 -0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.607 -0.004 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.115 -0.003 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.079 -0.003 1 2
BN boron nitride rB=N 1.325   1.322 -0.003 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.026 -0.003 1 2
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.184 -0.003 1 3
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
SiC silicon monocarbide rCSi 1.722   1.719 -0.003 1 2
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.206 -0.003 1 6
HClO4 perchloric acid rOH 0.980   0.977 -0.003 3 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.970 -0.003 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.088 -0.003 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.507 -0.003 2 3
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
CH3NO nitrosomethane rCH 1.094   1.091 -0.003 1 4
C3H6 Cyclopropane rCC 1.501   1.498 -0.003 1 2
C6H12 Cyclohexane rCH 1.101   1.099 -0.003 1 7
C4H10O Propane, 2-methoxy- rCO 1.422   1.419 -0.003 5 14
NO Nitric oxide rN=O 1.154 ±0.000 1.151 -0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.250 -0.003 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.010 -0.003 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.327 -0.002 1 2
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
O2+ diatomic oxygen cation rOO 1.116   1.114 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.405 -0.002 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.314 -0.002 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.343 -0.002 2 3
CN Cyano radical rC#N 1.172   1.170 -0.002 1 2
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.551 -0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.096 -0.002 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.076 -0.001 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.711 -0.001 2 6
ClCN chlorocyanogen rC#N 1.161   1.159 -0.001 2 3
CH3OCHO methyl formate rCO 1.334   1.333 -0.001 2 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.712 -0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.550 -0.001 3 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.789 -0.001 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.094 -0.001 2 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
OCSe Carbonyl selenide rC=O 1.159   1.158 -0.001 1 2
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
D2 Deuterium diatomic rDD 0.742   0.741 -0.001 1 2
HD Deuterium hydride rDH 0.741   0.741 0.000 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.924 0.000 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.102 0.000 1 6
C4H6O Cyclobutanone rCC 1.527   1.527 0.000 2 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.092 0.000 4 11
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 0.000 1 11
C4H8 cyclobutane rCH 1.093   1.093 0.000 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.463 0.000 2 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.337 0.000 1 2
C2H2 Acetylene rC#C 1.203   1.202 0.000 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.170 0.000 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.091 0.000 2 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.351 0.000 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.088 0.000 5 6
C4H6 Cyclobutene rCH 1.094   1.094 0.000 3 7
N2O3 Dinitrogen trioxide rN=O 1.142   1.142 0.000 1 3
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 0.000 1 4
C4H10O Ethoxy ethane rCH 1.092   1.092 0.000 4 10
C5H5N Pyridine rC:C 1.390   1.391 0.001 3 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.338 0.001 3 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.001 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.181 0.001 1 3
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.086 0.001 1 2
P2H4 Diphosphine rPH 1.417   1.418 0.001 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.597 0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.100 0.001 1 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
BO boron monoxide rB=O 1.205   1.206 0.001 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.517 0.001 10 13
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
CCl2O Phosgene rC=O 1.177   1.178 0.001 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.001 1 2
CH3NO nitrosomethane rCH 1.092   1.093 0.001 1 5
C10H8 Azulene rCH 1.084   1.085 0.001 4 14
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.933 0.001 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.826 0.001 1 2
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
AlBr Aluminum monobromide rAlBr 2.295   2.296 0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.094 0.002 3 9
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
C5H10 2-Pentene, (Z)- rCH 1.092   1.094 0.002 1 2
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
C10H8 naphthalene rC:C 1.410   1.412 0.002 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.102 0.002 3 8
BeS beryllium sulfide rBe=S 1.742   1.743 0.002 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
C2H5N Aziridine rCH 1.083   1.085 0.002 3 5
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.002 1 2
C10H8 Azulene rCH 1.080   1.082 0.002 9 17
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
C4H4N2 1,3-Diazine rC:N 1.328   1.330 0.002 2 6
C4H8O2 1,3-Dioxane rCO 1.393   1.395 0.002 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.346 0.002 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
C6H12 Cyclohexane rCH 1.093   1.096 0.002 1 13
C2H5F fluoroethane rCC 1.505 ±0.007 1.507 0.002 1 2
C2H5N Aziridine rCH 1.084   1.086 0.002 3 6
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
C2H2 Acetylene rCH 1.063   1.066 0.002 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.528 0.003 1 3
P2H4 Diphosphine rPH 1.414   1.417 0.003 1 4
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.076 0.003 5 8
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.175 0.003 1 2
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.723 0.003 2 5
CH2NN diazomethane rN=N 1.139   1.142 0.003 2 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
ClCN chlorocyanogen rCCl 1.629   1.632 0.003 1 2
PS phosphorus sulfide rP=S 1.900   1.903 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 4 7
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.770 0.003 1 4
CF Fluoromethylidyne rCF 1.276   1.279 0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.185 0.003 6 7
NO+ nitric oxide cation rN=O 1.066   1.069 0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.003 2 7
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.099 0.003 1 5
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
HOCl hypochlorous acid rClO 1.697 ±0.001 1.701 0.003 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.206 0.003 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.094 0.004 1 3
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
CH2NN diazomethane rCH 1.075   1.079 0.004 1 4
CS carbon monosulfide rC#S 1.535   1.539 0.004 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.767 0.004 1 3
CH2CO Ketene rC=O 1.162   1.166 0.004 2 3
SiH3Cl chlorosilane rSiH 1.475   1.479 0.004 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
C10H8 Azulene rC:C 1.484   1.488 0.004 7 8
CHONH2 formamide rNH 1.001   1.005 0.004 3 6
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.333 0.004 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.086 0.004 2 8
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.651 0.004 1 2
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
Br2 Bromine diatomic rBrBr 2.281   2.286 0.005 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.495 0.005 8 14
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.091 0.005 1 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
C4H6 Methylenecyclopropane rCC 1.457   1.462 0.005 2 5
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.741 0.005 1 2
C10H8 Azulene rCH 1.083   1.088 0.005 5 15
HNCO Isocyanic acid rC=O 1.164   1.169 0.005 3 4
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
BF Boron monofluoride rBF 1.267 ±0.000 1.272 0.005 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.612 0.005 1 2
C10H8 Azulene rCH 1.081   1.087 0.005 1 11
SiH3F monofluorosilane rSiH 1.476   1.482 0.006 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.134 0.006 1 2
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
H2O Water rOH 0.958 ±0.000 0.963 0.006 1 2
BS boron sulfide rBS 1.609   1.615 0.006 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.006 1 3
LiOH lithium hydroxide rLiO 1.582   1.587 0.006 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.163 0.006 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.742 0.006 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.102 0.006 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.935 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.084 0.006 3 8
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.006 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.503 0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 5
BF3 Borane, trifluoro- rBF 1.307   1.313 0.006 1 2
MgS magnesium sulfide rMgS 2.143   2.149 0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.653 0.007 1 2
CHONH2 formamide rNH 1.001   1.008 0.007 3 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.199 0.007 2 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.517 0.007 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.333 0.007 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.805 0.007 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.092 0.007 1 5
HS Mercapto radical rSH 1.341   1.348 0.007 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.894 0.007 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.817 0.007 1 3
CH3CH2O Ethoxy radical rCH 1.086   1.093 0.007 1 4
CCl2O Phosgene rCCl 1.737   1.744 0.007 2 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.282 0.007 1 2
HOBr Hypobromous acid rBrO 1.834   1.841 0.007 2 3
HO2 Hydroperoxy radical rOH 0.971   0.978 0.008 1 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.094 0.008 3 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.282 0.008 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.087 0.008 3 9
HSe Selenium monohydride rSeH 1.475 ±0.010 1.483 0.008 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.767 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
NH Imidogen rNH 1.036   1.044 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.092 0.008 3 9
BeF Beryllium monofluoride rBeF 1.361   1.369 0.008 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.585 0.008 1 5
AlS Aluminum sulfide rAlS 2.029   2.038 0.009 1 2
OH Hydroxyl radical rOH 0.970   0.978 0.009 1 2
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.009 1 3
HOBr Hypobromous acid rOH 0.961   0.970 0.009 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.543 0.009 1 2
PH phosphorus monohydride rPH 1.422   1.431 0.009 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.471 0.009 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.664 0.009 1 2
BeH beryllium monohydride rBeH 1.343   1.352 0.009 1 2
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.065 0.009 6 7
SO+ sulfur monoxide cation rO=S 1.424   1.433 0.009 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.649 0.009 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.469 0.009 1 2
C10H8 Azulene rC:C 1.377   1.387 0.010 5 7
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.176 0.010 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.664 0.010 1 2
C2 Carbon diatomic rC=C 1.243   1.253 0.010 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.706 0.010 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.716 0.010 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.784 0.010 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
GeO Germanium monoxide rOGe 1.625   1.635 0.011 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.928 0.011 1 2
CH Methylidyne rCH 1.120   1.132 0.012 1 2
HS- mercapto anion rSH 1.343   1.355 0.012 1 2
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.930 0.012 1 2
NaLi lithium sodium rLiNa 2.889   2.901 0.012 1 2
BeCl beryllium monochloride rBeCl 1.797   1.809 0.012 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.270 0.012 1 2
SSO Disulfur monoxide rS=S 1.884   1.897 0.012 2 3
SiH+ silicon monohydride cation rSiH 1.504   1.517 0.013 1 2
AlN Aluminum nitride rN#Al 1.786   1.799 0.013 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.395 0.013 1 4
SiH3F monofluorosilane rSiF 1.595   1.607 0.013 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.067 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.968 0.013 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.520 0.013 1 2
SF Monosulfur monofluoride rSF 1.599   1.613 0.013 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.028 0.013 1 2
PO Phosphorus monoxide rP=O 1.476   1.489 0.013 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.610 0.014 1 3
SiH2F2 difluorosilane rSiH 1.462   1.475 0.014 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.462 0.014 1 2
GeF Germanium monofluoride rFGe 1.745   1.759 0.014 1 2
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.367 0.014 5 10
S2 Sulfur diatomic rS=S 1.889   1.903 0.014 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.869 0.014 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.745 0.014 1 2
SiH Silylidyne rSiH 1.520   1.534 0.014 1 2
AlO Aluminum monoxide rAlO 1.618   1.632 0.015 1 2
SiF silicon monofluoride rSiF 1.604   1.619 0.015 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.643 0.015 1 2
BH Boron monohydride rBH 1.232   1.247 0.015 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.667 0.015 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.499 0.015 4 11
HBr hydrogen bromide rHBr 1.414 ±0.000 1.430 0.015 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.735 0.015 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.035 0.015 1 3
OH- hydroxide anion rOH 0.964   0.980 0.016 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.152 0.016 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.141 0.017 1 5
KBr Potassium Bromide rKBr 2.821 ±0.000 2.838 0.017 1 2
SSO Disulfur monoxide rS=O 1.456   1.473 0.017 1 2
H2Se Hydrogen selenide rSeH 1.460   1.478 0.018 1 2
SCl sulfur monochloride rSCl 1.975   1.993 0.018 1 2
MgOH magnesium hydroxide rOH 0.940   0.958 0.018 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.572 0.018 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.533 0.018 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.379 0.018 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.077 0.018 1 3
C3O2 Carbon suboxide rC=O 1.146   1.164 0.018 2 4
N(CH3)3 Trimethylamine rCH 1.088   1.106 0.018 2 5
PCl5 Phosphorus pentachloride rPCl 2.020   2.039 0.019 1 2
PF2 Phosphorus difluoride rPF 1.579   1.598 0.019 1 2
CCl2 dichloromethylene rCCl 1.711   1.730 0.019 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.080 0.019 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.609 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
BrO Bromine monoxide rOBr 1.718   1.737 0.019 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.692 0.019 1 2
C5H8O Cyclopentanone rCC 1.504   1.523 0.019 2 3
CH3CH2O Ethoxy radical rCH 1.088   1.107 0.019 2 7
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.087 0.020 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.033 0.020 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.185 0.021 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.009 0.022 1 2
GeH germylidene rGeH 1.588   1.610 0.022 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.913 0.022 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.743 0.022 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.608 0.022 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.436 0.022 1 2
MgH magnesium monohydride rMgH 1.730   1.753 0.023 1 2
AlH aluminum monohydride rAlH 1.648   1.671 0.023 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.534 0.023 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.436 0.023 1 2
SO Sulfur monoxide rS=O 1.481   1.504 0.023 1 2
CCl carbon monochloride rCCl 1.649   1.673 0.024 1 2
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.558 0.024 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.446 0.024 1 2
PO- phosphorus monoxide anion rOP 1.540   1.565 0.025 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.155 0.025 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.637 0.025 1 3
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.681 0.025 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.637 0.027 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.458 0.027 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.530 0.029 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.695 0.029 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.671 0.030 1 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.089 0.031 12 13
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.577 0.032 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.628 0.033 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.055 0.035 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.435 0.035 2 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.576 0.037 1 5
MgOH magnesium hydroxide rMgO 1.767   1.805 0.038 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.283 0.040 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.643 0.040 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.731 0.042 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.446 0.042 1 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.648 0.050 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.764 0.050 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.717 0.051 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.508 0.060 5 6
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.030 0.063 1 2
Li2 Lithium diatomic rLiLi 2.673   2.741 0.068 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.683 0.089 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.411 0.109 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.115 0.112 1 2
CaCl calcium monochloride rClCa 2.437   2.553 0.117 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.213 0.132 1 2
CaO Calcium monoxide rOCa 1.822   2.017 0.195 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.271 0.231 1 3
C4H10O Methyl propyl ether rCH 1.099   1.398 0.299 1 2
534 molecules.