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Average Bond Length Differences by Model Chemistry

Calculated at CISD/3-21G*

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
CuF Copper monofluoride rCuF 1.745 ±0.000 1.625 -0.119 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.968 -0.083 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.848 -0.078 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.036 -0.042 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.683 -0.041 1 2
LiOH lithium hydroxide rLiO 1.582   1.541 -0.040 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
C2H2O2 Ethanedial rCH 1.132   1.095 -0.037 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.529 -0.035 1 2
CuH Copper monohydride rCuH 1.463   1.434 -0.029 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.272 -0.023 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.753 -0.021 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.692 -0.021 1 4
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.090 -0.021 3 4
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
C4H8O2 Ethyl acetate rCH 1.105   1.086 -0.019 1 7
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.310 -0.019 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.757 -0.018 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.303 -0.017 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.257 -0.015 1 2
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.632 -0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.422 -0.013 1 2
CH3CHO Acetaldehyde rCH 1.114   1.101 -0.013 1 4
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.080 -0.011 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.282 -0.010 1 2
P2 Phosphorus diatomic rP#P 1.893   1.883 -0.010 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.081 -0.009 1 2
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
C10H8 Azulene rC:C 1.414   1.405 -0.009 7 9
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.801 -0.009 1 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.816 -0.009 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.517 -0.008 1 3
KF Potassium Fluoride rKF 2.171 ±0.000 2.163 -0.008 1 2
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.084 -0.008 2 7
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.088 -0.008 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.728 -0.008 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.647 -0.008 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.924 -0.008 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.770 -0.007 1 4
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.922 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.006 1 2
SSO Disulfur monoxide rS=S 1.884   1.878 -0.006 2 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.085 -0.006 3 9
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.347 -0.006 1 2
C10H8 Azulene rC:C 1.398   1.392 -0.006 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
Si2 Silicon diatomic rSiSi 2.246   2.241 -0.005 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 2 6
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.071 -0.004 4 7
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.098 -0.004 1 6
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.637 -0.004 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.069 -0.004 5 8
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
C10H8 Azulene rCH 1.080   1.076 -0.003 9 17
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.708 -0.003 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.852 -0.003 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.003 2 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.097 -0.003 3 8
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
C10H8 Azulene rCH 1.084   1.081 -0.003 4 14
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.939 -0.003 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.551 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.097 -0.002 1 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
ScH Scandium monohydride rScH 1.775 ±0.000 1.773 -0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.096 -0.002 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
LiO lithium oxide rLiO 1.688   1.687 -0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.595 -0.001 1 3
CN Cyano radical rC#N 1.172   1.171 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.439 -0.001 1 2
CH3NO nitrosomethane rCH 1.092   1.091 -0.001 1 5
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
B2H6 Diborane rBH 1.320   1.320 0.000 1 3
GeF Germanium monofluoride rFGe 1.745   1.745 0.000 1 2
CH2 Methylene rCH 1.085   1.085 0.000 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.404 0.000 2 9
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 0.000 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.980 0.000 6 8
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
SiH3Cl chlorosilane rSiCl 2.051   2.051 0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.096 0.000 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
HCCl Chloromethylene rCH 1.119 ±0.036 1.120 0.001 1 3
C2H2 Acetylene rCH 1.063   1.065 0.001 1 3
C10H8 Azulene rCH 1.081   1.083 0.002 1 11
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
C10H8 Azulene rCH 1.083   1.084 0.002 5 15
As2 Arsenic diatomic rAs#As 2.103   2.104 0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.477 0.002 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.035 0.002 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.064 0.002 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.546 0.002 3 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.168 0.002 1 2
S2 Sulfur diatomic rS=S 1.889   1.891 0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.133 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.089 0.003 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.070 0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.479 0.003 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
SiH+ silicon monohydride cation rSiH 1.504   1.508 0.004 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.512 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.161 0.004 1 2
SiF silicon monofluoride rSiF 1.604   1.609 0.004 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.939 0.004 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.165 0.005 2 3
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.091 0.005 3 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.083 0.005 3 8
SiC silicon monocarbide rCSi 1.722   1.727 0.005 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.059 0.005 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.448 0.005 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.472 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
LiOH lithium hydroxide rOH 0.969   0.975 0.005 1 3
CHONH2 formamide rNH 1.001   1.007 0.006 3 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.596 0.006 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.981 0.006 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.065 0.006 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.654 0.007 1 2
PN Phosphorus mononitride rP#N 1.491   1.497 0.007 1 2
HS Mercapto radical rSH 1.341   1.348 0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.288 0.007 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.282 0.007 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.019 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
CH3CH2O Ethoxy radical rCH 1.086   1.094 0.008 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.093 0.008 1 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.468 0.008 1 2
PH phosphorus monohydride rPH 1.422   1.430 0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.261 0.008 1 2
SiH2F2 difluorosilane rSiH 1.462   1.470 0.008 1 4
CHONH2 formamide rNH 1.001   1.009 0.008 3 5
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.739 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
C10H8 Azulene rC:C 1.377   1.386 0.009 5 7
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.594 0.009 1 3
CS carbon monosulfide rC#S 1.535   1.544 0.009 1 2
OCSe Carbonyl selenide rC=O 1.159   1.168 0.009 1 2
SiH3F monofluorosilane rSiF 1.595   1.604 0.009 1 2
C2 Carbon diatomic rC=C 1.243   1.252 0.009 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.338 0.009 1 4
CH3CH2O Ethoxy radical rCH 1.088   1.097 0.009 2 7
SiH Silylidyne rSiH 1.520   1.530 0.010 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.485 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.520 0.010 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.181 0.011 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.706 0.011 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.703 0.011 1 2
HS- mercapto anion rSH 1.343   1.354 0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.165 0.011 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.717 0.011 1 2
HClO4 perchloric acid rOH 0.980   0.991 0.011 3 6
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.473 0.011 1 2
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.510 0.013 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.528 0.013 5 6
PF2 Phosphorus difluoride rPF 1.579   1.592 0.013 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.434 0.013 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.766 0.013 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.551 0.013 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.489 0.014 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.446 0.014 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.181 0.015 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.130 0.015 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.028 0.015 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.376 0.015 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.481 0.015 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.429 0.015 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.907 0.015 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.939 0.015 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.193 0.016 1 2
N2 Nitrogen diatomic rN#N 1.098   1.113 0.016 1 2
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.752 0.016 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.219 0.016 2 4
CH3CH2CH2CH3 Butane rCC 1.531   1.547 0.016 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.208 0.016 2 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.526 0.016 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.465 0.017 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.690 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
NO+ nitric oxide cation rN=O 1.066   1.083 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
AlC Aluminum carbide rC=Al 1.955   1.973 0.018 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.084 0.018 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.549 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.434 0.019 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.432 0.019 1 2
N3 azide radical rNN 1.181   1.202 0.021 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.555 0.021 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.452 0.021 1 2
H2Se Hydrogen selenide rSeH 1.460   1.481 0.021 1 2
SSO Disulfur monoxide rS=O 1.456   1.477 0.021 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.157 0.021 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.193 0.021 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.371 0.021 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.947 0.022 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.731 0.022 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.625 0.022 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.995 0.022 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.493 0.022 1 2
CH2CO Ketene rC=O 1.162   1.185 0.023 2 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.562 0.023 1 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.449 0.023 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.569 0.024 1 4
BN boron nitride rB=N 1.325   1.349 0.024 1 2
C10H8 Azulene rC:C 1.484   1.508 0.024 7 8
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.025 1 2
BH Boron monohydride rBH 1.232   1.258 0.025 1 2
HO2 Hydroperoxy radical rOH 0.971   0.996 0.025 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.154 0.025 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.450 0.026 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.519 0.026 2 3
IBr Iodine monobromide rBrI 2.469 ±0.000 2.495 0.026 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.793 0.026 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.691 0.026 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.633 0.026 1 2
CH Methylidyne rCH 1.120   1.146 0.026 1 2
C3H6 Cyclopropane rCC 1.501   1.527 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.536 0.027 2 3
PO Phosphorus monoxide rP=O 1.476   1.503 0.027 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.994 0.027 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.397 0.027 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.354 0.027 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.539 0.028 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.373 0.028 2 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.386 0.029 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.580 0.029 3 6
GeO Germanium monoxide rOGe 1.625   1.654 0.029 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.555 0.030 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.686 0.030 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.347 0.031 1 3
SF Monosulfur monofluoride rSF 1.599   1.630 0.031 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.778 0.031 1 3
PS phosphorus sulfide rP=S 1.900   1.931 0.031 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.965 0.031 1 2
H2O Water rOH 0.958 ±0.000 0.990 0.032 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.753 0.032 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.532 0.032 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.196 0.032 1 2
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.020 0.033 1 2
C3O2 Carbon suboxide rC=O 1.146   1.179 0.033 2 4
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
BO boron monoxide rB=O 1.205   1.238 0.034 1 2
HOBr Hypobromous acid rOH 0.961   0.995 0.034 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.404 0.034 1 5
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.363 0.035 1 3
IF Iodine monofluoride rFI 1.910   1.945 0.035 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.439 0.035 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.726 0.037 1 2
BeO beryllium oxide rBe=O 1.331   1.368 0.037 1 2
BeH beryllium monohydride rBeH 1.343   1.380 0.037 1 2
GeH germylidene rGeH 1.588   1.625 0.037 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.453 0.038 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.797 0.038 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.800 0.038 1 3
C5H8O Cyclopentanone rCC 1.504   1.542 0.038 2 3
HOBr Hypobromous acid rBrO 1.834   1.873 0.039 2 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.391 0.040 1 4
PO- phosphorus monoxide anion rOP 1.540   1.580 0.040 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.555 0.040 1 3
AlN Aluminum nitride rN#Al 1.786   1.827 0.040 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.960 0.043 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.652 0.043 1 2
OH Hydroxyl radical rOH 0.970   1.012 0.043 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.037 0.043 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.200 0.043 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.960 0.043 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.058 0.044 1 2
SO Sulfur monoxide rS=O 1.481   1.525 0.044 1 2
MgH magnesium monohydride rMgH 1.730   1.774 0.044 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.696 0.044 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.696 0.045 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.438 0.045 1 2
CCl2 dichloromethylene rCCl 1.711   1.757 0.046 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.746 0.046 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.686 0.047 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.227 0.047 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.314 0.047 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.704 0.048 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.456 0.049 2 3
I2 Iodine diatomic rII 2.665   2.716 0.050 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.045 0.053 1 2
F2 Fluorine diatomic rFF 1.412   1.465 0.053 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.749 0.053 1 2
TeO Tellurium monoxide rO=Te 1.825   1.878 0.053 1 2
NH2F monofluoroamine rNF 1.433   1.487 0.054 1 2
HNO3 Nitric acid rNO 1.406   1.461 0.055 1 2
CF Fluoromethylidyne rCF 1.276   1.331 0.055 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.684 0.056 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.377 0.056 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.753 0.056 1 3
MgH+ magnesium monohydride cation rMgH 1.652   1.711 0.059 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.576 0.060 4 5
CH3I methyl iodide rCI 2.136 ±0.002 2.197 0.061 1 2
FO Oxygen monofluoride rFO 1.354   1.415 0.061 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.329 0.065 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.457 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.955 0.068 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.089 0.069 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.459 0.072 1 4
C5H6 Propellane rCC 1.596 ±0.005 1.670 0.074 2 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.673 0.079 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.528 0.080 5 6
CFCl chlorofluoromethylene rCCl 1.714   1.796 0.082 1 3
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
O2+ diatomic oxygen cation rOO 1.116   1.203 0.086 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.683 0.087 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.347 0.089 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.170 0.089 1 2
BrO Bromine monoxide rOBr 1.718   1.811 0.093 1 2
NaLi lithium sodium rLiNa 2.889   2.983 0.094 1 2
O2 Oxygen diatomic rO=O 1.208   1.303 0.096 1 2
OH- hydroxide anion rOH 0.964   1.061 0.097 1 2
HO2 Hydroperoxy radical rOO 1.331   1.431 0.100 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.768 0.113 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.728 0.117 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.716 0.122 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.396 0.154 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.471 0.169 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.214 0.212 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.884 0.217 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.265 0.225 1 3
CaO Calcium monoxide rOCa 1.822   2.104 0.282 1 2
C4H10O Methyl propyl ether rCH 1.099   1.451 0.352 1 2
Cu2 Copper diatomic rCuCu 2.220   2.726 0.507 1 2
381 molecules.