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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CID/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 1.627 -0.118 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.966 -0.085 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.845 -0.081 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.010 -0.067 1 2
CuH Copper monohydride rCuH 1.463   1.419 -0.044 1 2
LiOH lithium hydroxide rLiO 1.582   1.538 -0.043 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.526 -0.038 1 2
C2H2O2 Ethanedial rCH 1.132   1.095 -0.037 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.271 -0.023 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.690 -0.023 1 4
CN Cyano radical rC#N 1.172   1.149 -0.023 1 2
C2H Ethynyl radical rC#C 1.217   1.194 -0.023 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.751 -0.023 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
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
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.754 -0.020 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 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
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.303 -0.018 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.631 -0.015 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.257 -0.015 1 2
CH3CHO Acetaldehyde rCH 1.114   1.100 -0.014 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.421 -0.014 1 2
P2 Phosphorus diatomic rP#P 1.893   1.880 -0.013 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.159 -0.012 1 2
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.918 -0.012 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.725 -0.011 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.281 -0.011 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.814 -0.011 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.764 -0.011 1 2
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
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.085 -0.011 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.799 -0.011 1 3
C2H2O2 Ethanedial rCC 1.526   1.516 -0.010 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.644 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.081 -0.010 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.516 -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
SSO Disulfur monoxide rS=S 1.884   1.875 -0.009 2 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.084 -0.008 2 7
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.924 -0.008 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.769 -0.008 1 4
Si2 Silicon diatomic rSiSi 2.246   2.238 -0.008 1 2
HeH+ Helium hydride cation rHHe 0.790   0.782 -0.008 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.635 -0.006 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.346 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.085 -0.006 3 9
LiO lithium oxide rLiO 1.688   1.682 -0.006 1 2
C10H8 Azulene rC:C 1.398   1.392 -0.006 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 2 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.548 -0.005 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 4 7
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 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
NS+ nitrogen sulfide cation rNS 1.440   1.436 -0.004 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.707 -0.004 1 5
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.069 -0.004 5 8
C10H8 Azulene rCH 1.080   1.076 -0.004 9 17
GeF Germanium monofluoride rFGe 1.745   1.742 -0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.851 -0.003 1 2
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.003 2 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.939 -0.003 1 2
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
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.096 -0.003 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.112 -0.003 1 2
C10H8 Azulene rCH 1.084   1.081 -0.003 4 14
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
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.594 -0.002 1 3
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
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -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
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.002 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
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
CH2 Methylene rCH 1.085   1.084 -0.001 1 2
CH3NO nitrosomethane rCH 1.092   1.091 -0.001 1 5
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.050 -0.001 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.979 -0.001 6 8
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.404 0.000 2 9
As2 Arsenic diatomic rAs#As 2.103   2.102 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
S2 Sulfur diatomic rS=S 1.889   1.889 0.000 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.119 0.000 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
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   1.089 0.000 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.062 0.001 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.167 0.001 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
SiF silicon monofluoride rSiF 1.604   1.606 0.001 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.545 0.001 3 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.468 0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
C10H8 Azulene rCH 1.081   1.083 0.001 1 11
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.034 0.001 1 4
C10H8 Azulene rCH 1.083   1.084 0.002 5 15
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.014 0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.445 0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.477 0.002 1 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.069 0.002 1 2
SiC silicon monocarbide rCSi 1.722   1.724 0.002 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.132 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
SiH+ silicon monohydride cation rSiH 1.504   1.506 0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.977 0.003 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.938 0.003 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.163 0.003 2 3
SiH3F monofluorosilane rSiH 1.476   1.479 0.003 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.089 0.003 1 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.160 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.057 0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
LiOH lithium hydroxide rOH 0.969   0.973 0.004 1 3
CS carbon monosulfide rC#S 1.535   1.539 0.004 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.062 0.004 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.594 0.004 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.090 0.004 3 5
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.082 0.004 3 8
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.651 0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
C2 Carbon diatomic rC=C 1.243   1.247 0.005 1 2
CHONH2 formamide rNH 1.001   1.006 0.005 3 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.005 1 3
C2H2 Acetylene rC#C 1.203   1.208 0.006 1 2
OCSe Carbonyl selenide rC=O 1.159   1.164 0.006 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.006 1 2
HS Mercapto radical rSH 1.341   1.347 0.006 1 2
Br2 Bromine diatomic rBrBr 2.281   2.287 0.006 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.259 0.006 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.737 0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.007 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.592 0.007 1 3
BN boron nitride rB=N 1.325   1.332 0.007 1 2
PH phosphorus monohydride rPH 1.422   1.430 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
CH3CH2O Ethoxy radical rCH 1.086   1.094 0.008 1 4
CHONH2 formamide rNH 1.001   1.009 0.008 3 5
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
SiH3F monofluorosilane rSiF 1.595   1.602 0.008 1 2
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
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
SiH2F2 difluorosilane rSiH 1.462   1.469 0.008 1 4
SiH Silylidyne rSiH 1.520   1.528 0.008 1 2
C10H8 Azulene rC:C 1.377   1.385 0.008 5 7
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.470 0.008 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.703 0.008 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.701 0.008 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
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.484 0.009 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.519 0.009 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.763 0.010 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.520 0.010 2 3
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.716 0.010 1 2
HS- mercapto anion rSH 1.343   1.353 0.010 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.477 0.010 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.181 0.010 1 2
CH3CH2CHO Propanal rCC 1.509   1.520 0.011 2 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
PF2 Phosphorus difluoride rPF 1.579   1.590 0.011 1 2
HClO4 perchloric acid rOH 0.980   0.991 0.011 3 6
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.433 0.012 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.178 0.012 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.426 0.012 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.527 0.012 5 6
Cl2+ chlorine diatomic cation rClCl 1.892   1.904 0.013 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.488 0.013 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.550 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.026 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.446 0.014 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.375 0.014 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.217 0.014 2 4
N3 azide radical rNN 1.181   1.196 0.014 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.939 0.015 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
C3O2 Carbon suboxide rC=C 1.251   1.266 0.015 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.546 0.015 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.689 0.016 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.464 0.016 1 2
AlC Aluminum carbide rC=Al 1.955   1.971 0.016 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.429 0.017 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.553 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
CH3CH2CHO Propanal rCC 1.523   1.540 0.017 1 2
SSO Disulfur monoxide rS=O 1.456   1.474 0.017 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.548 0.018 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.084 0.018 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.018 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.695 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.450 0.019 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.554 0.019 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.156 0.020 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.192 0.020 1 2
CH2CO Ketene rC=O 1.162   1.182 0.020 2 3
H2Se Hydrogen selenide rSeH 1.460   1.480 0.020 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.370 0.020 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.623 0.020 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.729 0.020 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.492 0.021 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.994 0.021 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.946 0.021 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.687 0.021 1 2
GeO Germanium monoxide rOGe 1.625   1.646 0.021 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.628 0.021 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.447 0.021 1 2
PO Phosphorus monoxide rP=O 1.476   1.497 0.021 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.561 0.022 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.568 0.023 1 4
HO2 Hydroperoxy radical rOH 0.971   0.994 0.023 1 3
BH Boron monohydride rBH 1.232   1.256 0.024 1 2
SCl sulfur monochloride rSCl 1.975   1.999 0.024 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.791 0.024 1 4
C10H8 Azulene rC:C 1.484   1.508 0.024 7 8
CH Methylidyne rCH 1.120   1.144 0.024 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.494 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.518 0.025 2 3
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.026 1 2
BO boron monoxide rB=O 1.205   1.230 0.026 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.993 0.026 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.396 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.535 0.026 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.527 0.027 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.353 0.027 1 2
SF Monosulfur monofluoride rSF 1.599   1.626 0.027 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.538 0.027 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.372 0.027 2 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.385 0.027 1 2
FO Oxygen monofluoride rFO 1.354   1.382 0.028 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.553 0.028 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.580 0.029 3 6
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.685 0.029 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.776 0.029 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.964 0.030 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.346 0.030 1 3
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.751 0.030 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
H2O Water rOH 0.958 ±0.000 0.988 0.030 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.195 0.031 1 2
BF3 Borane, trifluoro- rBF 1.307   1.338 0.031 1 2
IF Iodine monofluoride rFI 1.910   1.941 0.032 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.436 0.032 1 4
HOBr Hypobromous acid rOH 0.961   0.993 0.032 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.402 0.033 1 5
PS phosphorus sulfide rP=S 1.900   1.933 0.033 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.362 0.033 1 3
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.793 0.035 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.798 0.035 1 3
PO- phosphorus monoxide anion rOP 1.540   1.576 0.036 1 2
GeH germylidene rGeH 1.588   1.624 0.036 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.725 0.036 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.451 0.036 1 2
HOBr Hypobromous acid rBrO 1.834   1.870 0.036 2 3
NSe Nitrogen monoselenide rN=Se 1.652   1.689 0.037 1 2
C5H8O Cyclopentanone rCC 1.504   1.541 0.037 2 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.389 0.038 1 4
MgH magnesium monohydride rMgH 1.730   1.768 0.038 1 2
SO Sulfur monoxide rS=O 1.481   1.521 0.040 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.034 0.040 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.554 0.040 1 3
OH Hydroxyl radical rOH 0.970   1.010 0.040 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.040 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.680 0.041 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.055 0.041 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.958 0.041 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.651 0.042 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.958 0.042 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.199 0.042 1 2
CCl2 dichloromethylene rCCl 1.711   1.754 0.043 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.695 0.043 1 2
TeO Tellurium monoxide rO=Te 1.825   1.868 0.043 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.223 0.043 1 3
C4H8O2 1,3-Dioxane rCO 1.393   1.437 0.044 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.311 0.045 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.745 0.045 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.702 0.047 1 2
F2 Fluorine diatomic rFF 1.412   1.459 0.047 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.455 0.048 2 3
NH2F monofluoroamine rNF 1.433   1.481 0.048 1 2
I2 Iodine diatomic rII 2.665   2.715 0.049 1 2
HNO3 Nitric acid rNO 1.406   1.456 0.050 1 2
CF Fluoromethylidyne rCF 1.276   1.326 0.050 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.746 0.050 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.043 0.051 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.680 0.052 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.749 0.052 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.568 0.052 4 5
MgH+ magnesium monohydride cation rMgH 1.652   1.704 0.052 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.375 0.054 1 2
Li2 Lithium diatomic rLiLi 2.673   2.731 0.058 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.195 0.059 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.947 0.061 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.457 0.065 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.331 0.066 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.089 0.068 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.457 0.069 1 4
C5H6 Propellane rCC 1.596 ±0.005 1.667 0.071 2 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.330 0.072 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.669 0.075 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.673 0.077 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.792 0.078 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.527 0.079 5 6
O2+ diatomic oxygen cation rOO 1.116   1.196 0.080 1 2
BrO Bromine monoxide rOBr 1.718   1.800 0.082 1 2
HO2 Hydroperoxy radical rOO 1.331   1.416 0.086 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.169 0.088 1 2
NaLi lithium sodium rLiNa 2.889   2.978 0.089 1 2
O2 Oxygen diatomic rO=O 1.208   1.298 0.090 1 2
OH- hydroxide anion rOH 0.964   1.058 0.094 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.718 0.107 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.772 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 2.387 0.144 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.464 0.163 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.207 0.205 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.883 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   2.095 0.273 1 2
C4H10O Methyl propyl ether rCH 1.099   1.450 0.351 1 2
379 molecules.