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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 B2PLYP/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.093 -0.437 5 13
As4 Arsenic tetramer rAsAs 2.435   2.388 -0.047 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.413 -0.044 2 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.488 -0.042 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.612 -0.040 1 2
CH3ONO Methyl nitrite rNO 1.398   1.360 -0.038 2 6
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
CH2O2 Dioxirane rOO 1.516 ±0.003 1.483 -0.032 4 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.745 -0.031 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.900 -0.026 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.143 -0.023 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.306 -0.023 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.376 -0.022 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -0.021 1 5
HOBr Hypobromous acid rBrO 1.834   1.814 -0.020 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
F2 Fluorine diatomic rFF 1.412   1.392 -0.020 1 2
SiC silicon monocarbide rCSi 1.722   1.702 -0.020 1 2
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
F2O Difluorine monoxide rFO 1.405   1.386 -0.019 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.924 -0.018 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.092 -0.017 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.089 -0.016 2 5
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.453 -0.014 1 2
B2H6 Diborane rBH 1.200   1.186 -0.014 1 5
BrO Bromine monoxide rOBr 1.718   1.704 -0.014 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.459 -0.014 1 3
FO Oxygen monofluoride rFO 1.354   1.341 -0.013 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.144 -0.013 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.463 -0.012 1 2
C10H8 Azulene rC:C 1.414   1.403 -0.012 7 9
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.309 -0.012 1 2
CH3ONO Methyl nitrite rCH 1.102   1.091 -0.011 1 4
C2H Ethynyl radical rC#C 1.217   1.206 -0.011 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.585 -0.011 1 2
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
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.524 -0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.725 -0.011 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.699 -0.010 1 3
C3H6O Propylene oxide rCC 1.513   1.503 -0.010 2 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.749 -0.010 1 2
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
C2H3Cl Ethene, chloro- rCH 1.090   1.081 -0.009 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.412 -0.009 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.379 -0.009 1 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.305 -0.009 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.264 -0.008 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.008 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.489 -0.008 1 2
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.008 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.917 -0.008 1 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.746 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.499 -0.007 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.729 -0.007 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.589 -0.007 2 5
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.685 -0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.007 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.419 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.084 -0.007 3 9
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
CH3Br methyl bromide rCBr 1.934 ±0.000 1.927 -0.007 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.409 -0.006 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 3
HO2 Hydroperoxy radical rOO 1.331   1.324 -0.006 1 2
CH3OCHO methyl formate rCO 1.437   1.431 -0.006 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.519 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.086 -0.006 2 7
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.689 -0.006 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.006 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.165 -0.006 1 2
GeH germylidene rGeH 1.588   1.582 -0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.095 -0.005 3 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.541 -0.005 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.287 -0.005 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.085 -0.005 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.406 -0.005 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.520 -0.005 1 3
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
OH Hydroxyl radical rOH 0.970   0.965 -0.005 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.084 -0.004 2 3
CH2CO Ketene rCH 1.083   1.078 -0.004 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.004 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.094 -0.004 3 7
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.004 1 3
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
CF Fluoromethylidyne rCF 1.276   1.273 -0.004 1 2
C10H8 Azulene rC:C 1.398   1.395 -0.003 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.184 -0.003 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.851 -0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.003 1 2
CH3NO nitrosomethane rCH 1.094   1.091 -0.003 1 4
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.354 -0.003 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.349 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.739 -0.003 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.461 -0.003 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.367 -0.003 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
C2H2 Acetylene rCH 1.063   1.061 -0.003 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.441 -0.002 1 2
HNO3 Nitric acid rNO 1.406   1.404 -0.002 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.262 -0.002 1 2
CH3OCHO methyl formate rCH 1.101   1.099 -0.002 3 8
H2Se Hydrogen selenide rSeH 1.460   1.458 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
C10H8 Azulene rC:C 1.405 ±0.001 1.403 -0.002 2 9
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
SiH4 Silane rSiH 1.480 ±0.000 1.478 -0.002 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.495 -0.002 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.473 -0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.100 -0.002 1 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.576 -0.001 1 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.349 -0.001 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
BeH beryllium monohydride rBeH 1.343   1.342 -0.001 1 2
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
CH3ONO Methyl nitrite rCO 1.437   1.436 -0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 -0.001 4 5
CH3OCHO methyl formate rCO 1.334   1.333 -0.001 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.098 -0.001 1 6
C4H6 Cyclobutene rCC 1.517   1.517 -0.000 1 3
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.344 0.000 2 3
Br2 Bromine diatomic rBrBr 2.281   2.281 0.000 1 2
CH3CCH propyne rCH 1.060   1.060 0.000 3 4
SiH3F monofluorosilane rSiH 1.476   1.476 0.000 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.000 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.329 0.000 1 2
N3 azide radical rNN 1.181   1.181 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.101 0.001 3 8
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.092 0.001 1 2
CH3NO nitrosomethane rCH 1.092   1.093 0.001 1 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.074 0.001 5 8
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
OCSe Carbonyl selenide rC=O 1.159   1.160 0.001 1 2
C10H8 Azulene rCH 1.080   1.080 0.001 9 17
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.093 0.001 3 9
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.001 4 7
ClCN chlorocyanogen rC#N 1.161   1.162 0.001 2 3
C10H8 Azulene rCH 1.084   1.085 0.001 4 14
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.001 2 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C2H2 Acetylene rC#C 1.203   1.204 0.001 1 2
CCl2O Phosgene rC=O 1.177   1.178 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.001 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
C3H4 cyclopropene rCH 1.088   1.090 0.002 1 6
H2O Water rOH 0.958 ±0.000 0.959 0.002 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.002 1 3
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
HS- mercapto anion rSH 1.343   1.345 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
CHONH2 formamide rNH 1.001   1.003 0.002 3 6
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.331 0.002 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.099 0.003 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.089 0.003 2 7
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.631 0.003 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
BH Boron monohydride rBH 1.232   1.235 0.003 1 2
PH phosphorus monohydride rPH 1.422   1.425 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.094 0.003 1 3
HO2 Hydroperoxy radical rOH 0.971   0.974 0.003 1 3
BN boron nitride rB=N 1.325   1.329 0.004 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.557 0.004 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
LiOH lithium hydroxide rLiO 1.582   1.585 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
CH2CO Ketene rC=O 1.162   1.166 0.004 2 3
CH Methylidyne rCH 1.120   1.124 0.004 1 2
HOBr Hypobromous acid rOH 0.961   0.965 0.004 1 2
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
SiH3F monofluorosilane rSiF 1.595   1.598 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.158 0.004 1 2
HS Mercapto radical rSH 1.341   1.345 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.090 0.004 1 5
C4H8O2 Ethyl acetate rCO 1.345   1.349 0.004 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
PO Phosphorus monoxide rP=O 1.476   1.480 0.004 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.207 0.004 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
DS Mercapto-d rSD 1.341   1.345 0.004 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.083 0.005 3 8
AlBr Aluminum monobromide rAlBr 2.295   2.299 0.005 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.515 0.005 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.319 0.005 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.659 0.005 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.569 0.005 1 2
CHONH2 formamide rNH 1.001   1.006 0.005 3 5
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.651 0.005 1 2
C10H8 Azulene rCH 1.081   1.086 0.005 1 11
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 5
C10H8 Azulene rCH 1.083   1.088 0.005 5 15
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.141 0.005 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.121 0.005 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.185 0.005 1 3
SiF silicon monofluoride rSiF 1.604   1.610 0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.645 0.006 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.510 0.006 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.661 0.006 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.083 0.006 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.653 0.006 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.183 0.006 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.198 0.006 2 4
AlC Aluminum carbide rC=Al 1.955   1.961 0.006 1 2
CS carbon monosulfide rC#S 1.535   1.541 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
MgH magnesium monohydride rMgH 1.730   1.736 0.006 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.413 0.006 2 3
NO+ nitric oxide cation rN=O 1.066   1.072 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.006 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.172 0.006 2 3
ClCN chlorocyanogen rCCl 1.629   1.635 0.006 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.189 0.007 6 7
HOCl hypochlorous acid rClO 1.697 ±0.001 1.704 0.007 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.603 0.007 1 3
SF Monosulfur monofluoride rSF 1.599   1.606 0.007 1 2
CN Cyano radical rC#N 1.172   1.179 0.007 1 2
O2 Oxygen diatomic rO=O 1.208   1.215 0.007 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.171 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.136 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.008 1 2
SiH2F2 difluorosilane rSiH 1.462   1.469 0.008 1 4
CH3NHCH3 Dimethylamine rCH 1.084   1.092 0.008 3 9
OH- hydroxide anion rOH 0.964   0.972 0.008 1 2
PF2 Phosphorus difluoride rPF 1.579   1.587 0.008 1 2
N2 Nitrogen diatomic rN#N 1.098   1.106 0.008 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.471 0.009 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.523 0.009 1 3
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.094 0.010 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.600 0.010 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.617 0.010 1 2
LiO lithium oxide rLiO 1.688   1.699 0.010 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.778 0.011 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.687 0.011 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.106 0.011 1 2
O2+ diatomic oxygen cation rOO 1.116   1.127 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
C10H8 Azulene rC:C 1.377   1.388 0.011 5 7
SiO Silicon monoxide rSiO 1.510 ±0.000 1.521 0.011 1 2
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
PN Phosphorus mononitride rP#N 1.491   1.503 0.012 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.546 0.012 1 2
GeF Germanium monofluoride rFGe 1.745   1.758 0.013 1 2
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.025 0.013 1 2
C10H8 Azulene rC:C 1.484   1.497 0.013 7 8
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.744 0.014 1 2
PS phosphorus sulfide rP=S 1.900   1.914 0.014 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.727 0.014 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.439 0.015 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.015 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.015 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.446 0.015 1 2
P2 Phosphorus diatomic rP#P 1.893   1.909 0.016 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.029 0.016 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.016 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.274 0.016 1 2
SSO Disulfur monoxide rS=O 1.456   1.473 0.017 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.556 0.017 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.562 0.017 1 4
N(CH3)3 Trimethylamine rCH 1.088   1.105 0.017 2 5
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
C2 Carbon diatomic rC=C 1.243   1.260 0.018 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.629 0.018 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.039 0.019 1 2
CCl2O Phosgene rCCl 1.737   1.755 0.019 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.007 0.019 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.380 0.019 1 2
SCl sulfur monochloride rSCl 1.975   1.994 0.019 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.052 0.019 1 4
SO Sulfur monoxide rS=O 1.481   1.500 0.019 1 2
B2 Boron diatomic rBB 1.590   1.610 0.020 1 2
C3O2 Carbon suboxide rC=O 1.146   1.167 0.021 2 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.151 0.021 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
NaLi lithium sodium rLiNa 2.889   2.910 0.021 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.913 0.022 1 2
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.784 0.022 1 3
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.729 0.023 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.689 0.023 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.091 0.024 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.045 0.025 1 3
GeO Germanium monoxide rOGe 1.625   1.650 0.025 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.620 0.025 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.268 0.026 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.825 0.027 1 4
SSO Disulfur monoxide rS=S 1.884   1.911 0.027 2 3
C5H8O Cyclopentanone rCC 1.504   1.532 0.028 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.703 0.030 1 2
C3H4O Cyclopropanone rCC 1.575   1.605 0.030 3 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.089 0.030 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.113 0.032 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.637 0.034 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.772 0.058 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.666 0.072 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.395 0.094 1 2
CaO Calcium monoxide rOCa 1.822   2.003 0.181 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.278 0.238 1 3
C4H10O Methyl propyl ether rCH 1.099   1.406 0.307 1 2
356 molecules.