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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 G2

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.086 -0.444 5 13
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.344 -0.124 1 2
LiO lithium oxide rLiO 1.688   1.605 -0.083 1 2
HNO3 Nitric acid rNO 1.406   1.334 -0.072 1 2
Cu2 Copper diatomic rCuCu 2.220   2.152 -0.068 1 2
F2 Fluorine diatomic rFF 1.412   1.345 -0.067 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.544 -0.052 2 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.081 -0.045 3 7
NS+ nitrogen sulfide cation rNS 1.440   1.397 -0.043 1 2
C2H2O2 Ethanedial rCH 1.132   1.091 -0.041 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.600 -0.041 1 3
O2+ diatomic oxygen cation rOO 1.116   1.075 -0.041 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.885 -0.041 1 2
O2 Oxygen diatomic rO=O 1.208   1.168 -0.040 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.788 -0.037 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.615 -0.037 1 2
HS+ sulfur monohydride cation rSH 1.374   1.338 -0.037 1 2
As4 Arsenic tetramer rAsAs 2.435   2.399 -0.036 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.293 -0.036 1 4
PN Phosphorus mononitride rP#N 1.491   1.455 -0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.572 -0.035 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.286 -0.034 1 2
P2 Phosphorus diatomic rP#P 1.893   1.859 -0.034 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.947 -0.033 6 8
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.680 -0.033 1 4
BN boron nitride rB=N 1.325   1.293 -0.032 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.400 -0.032 4 6
SO+ sulfur monoxide cation rO=S 1.424   1.392 -0.032 1 2
OCSe Carbonyl selenide rC=O 1.159   1.128 -0.031 1 2
C9H8 Indene rCC 1.415 ±0.170 1.384 -0.031 1 2
LiOH lithium hydroxide rOH 0.969   0.938 -0.031 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.467 -0.030 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.610 -0.030 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.081 -0.030 3 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.137 -0.029 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.725 -0.028 1 2
FO Oxygen monofluoride rFO 1.354   1.326 -0.028 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.670 -0.027 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.092 -0.027 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.330 -0.027 1 2
GeO Germanium monoxide rOGe 1.625   1.598 -0.026 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.266 -0.026 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.128 -0.025 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.080 -0.025 1 7
NO+ nitric oxide cation rN=O 1.066   1.041 -0.025 1 2
HOBr Hypobromous acid rBrO 1.834   1.809 -0.025 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.391 -0.024 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.652 -0.024 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.988 -0.024 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.229 -0.024 1 2
HeH+ Helium hydride cation rHHe 0.790   0.767 -0.023 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.487 -0.023 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.502 -0.023 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.077 -0.022 1 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.951 -0.022 1 2
N3 azide radical rNN 1.181   1.159 -0.022 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.440 -0.022 1 2
HO2 Hydroperoxy radical rOO 1.331   1.309 -0.022 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.737 -0.022 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.294 -0.021 1 2
C10H8 Azulene rC:C 1.414   1.393 -0.021 7 9
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.309 -0.020 1 2
HClO4 perchloric acid rOH 0.980   0.960 -0.020 3 6
SSO Disulfur monoxide rS=O 1.456   1.436 -0.020 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.505 -0.020 1 3
PO Phosphorus monoxide rP=O 1.476   1.456 -0.020 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
CH3CH2CHO Propanal rCH 1.103   1.083 -0.020 1 6
C4H8O2 Ethyl acetate rCO 1.345   1.326 -0.019 2 3
CH2NH Methanimine rCH 1.103   1.084 -0.019 1 3
CH3CH2CHO Propanal rCH 1.115   1.096 -0.019 3 10
CH3CHO Acetaldehyde rCH 1.114   1.095 -0.019 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.325 -0.019 2 3
C3H4O Cyclopropanone rCC 1.575   1.557 -0.018 3 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
BO boron monoxide rB=O 1.205   1.187 -0.018 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.874 -0.017 1 2
HO2 Hydroperoxy radical rOH 0.971   0.953 -0.017 1 3
CH2CO Ketene rC=O 1.162   1.145 -0.017 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.098 -0.017 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.155 -0.017 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.163 -0.017 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.001 -0.017 2 6
SSO Disulfur monoxide rS=S 1.884   1.868 -0.016 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.075 -0.016 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.161 -0.016 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.013 -0.016 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.354 -0.016 1 5
CH3CH2CHO Propanal rCH 1.105   1.089 -0.016 2 8
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.613 -0.016 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.537 -0.016 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.721 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.680 -0.015 1 3
NF nitrogen fluoride rNF 1.317   1.302 -0.015 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.531 -0.015 1 2
SO Sulfur monoxide rS=O 1.481   1.466 -0.015 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.075 -0.015 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.188 -0.015 2 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.063 -0.015 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.077 -0.015 2 7
H2CSe Selenoformaldehyde rHC 1.090   1.076 -0.014 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.114 -0.014 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.632 -0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.178 -0.014 2 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.210 -0.014 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.571 -0.014 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.077 -0.014 3 9
C10H8 Azulene rC:C 1.405 ±0.001 1.390 -0.014 2 9
CH2 Methylene rCH 1.085   1.071 -0.014 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.076 -0.014 1 4
H2CS Thioformaldehyde rC=S 1.611   1.597 -0.014 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.583 -0.013 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.762 -0.013 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.087 -0.013 3 6
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.338 -0.013 1 4
NH Imidogen rNH 1.036   1.024 -0.012 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.090 -0.012 1 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.917 -0.012 1 2
CH3NO nitrosomethane rCH 1.094   1.082 -0.012 1 4
CH3CCH propyne rCH 1.096   1.084 -0.012 1 5
SiH+ silicon monohydride cation rSiH 1.504   1.492 -0.012 1 2
PH phosphorus monohydride rPH 1.422   1.411 -0.012 1 2
PO- phosphorus monoxide anion rOP 1.540   1.528 -0.012 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.317 -0.012 1 3
CH Methylidyne rCH 1.120   1.108 -0.012 1 2
H2 Hydrogen diatomic rHH 0.741   0.730 -0.011 1 2
CH2CO Ketene rCH 1.083   1.071 -0.011 1 4
CH3CH2CHO Propanal rCH 1.096   1.085 -0.011 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.080 -0.011 2 5
OH Hydroxyl radical rOH 0.970   0.958 -0.011 1 2
S2 Sulfur diatomic rS=S 1.889   1.878 -0.011 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.074 -0.011 1 2
HS Mercapto radical rSH 1.341   1.330 -0.011 1 2
HOBr Hypobromous acid rOH 0.961   0.950 -0.011 1 2
H2O Water rOH 0.958 ±0.000 0.947 -0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.088 -0.010 2 6
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.397 -0.010 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.248 -0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.089 -0.010 1 6
C10H8 Azulene rC:C 1.398   1.388 -0.010 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.090 -0.010 3 8
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.470 -0.010 1 2
C10H8 Azulene rCH 1.084   1.074 -0.010 4 14
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.932 -0.010 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.080 -0.010 2 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.073 -0.009 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.085 -0.009 4 10
PF5 Phosphorus pentafluoride rFP 1.577   1.568 -0.009 1 5
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.084 -0.009 4 8
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.555 -0.009 1 2
C3H8 Propane rCH 1.096   1.087 -0.009 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.009 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.066 -0.009 2 6
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.087 -0.009 1 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.521 -0.009 1 2
CH4 Methane rCH 1.087 ±0.001 1.078 -0.009 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.065 -0.009 5 8
C4H8 cyclobutane rCH 1.093   1.085 -0.008 1 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.266 -0.008 1 2
C10H8 Azulene rCH 1.080   1.071 -0.008 9 17
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.084 -0.008 1 3
CHONH2 formamide rNH 1.001   0.993 -0.008 3 6
CH3NO nitrosomethane rCH 1.092   1.084 -0.008 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.067 -0.008 4 7
C3H6O Propylene oxide rCC 1.513   1.505 -0.008 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.081 -0.008 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.084 -0.008 4 11
C10H8 Azulene rCH 1.083   1.075 -0.008 5 15
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C3H7SH 1-Propanethiol rCH 1.090   1.083 -0.007 8 10
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.407 -0.007 1 2
C4H8 cyclobutane rCH 1.091   1.084 -0.007 1 6
BH Boron monohydride rBH 1.232   1.226 -0.007 1 2
C10H8 Azulene rCH 1.081   1.075 -0.007 1 11
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.925 -0.007 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.086 -0.006 5 7
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.078 -0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.086 -0.006 3 9
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.076 -0.006 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.454 -0.006 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.911 -0.006 1 2
C3O2 Carbon suboxide rC=O 1.146   1.140 -0.006 2 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.649 -0.006 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.086 -0.006 3 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.071 -0.006 1 3
CHONH2 formamide rNH 1.001   0.996 -0.005 3 5
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
C3H4 cyclopropene rCH 1.088   1.083 -0.005 1 6
C2H3 vinyl rCH 1.085   1.080 -0.005 2 4
GeF Germanium monofluoride rFGe 1.745   1.740 -0.005 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.530 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.081 -0.005 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.599 -0.004 1 3
BS boron sulfide rBS 1.609   1.605 -0.004 1 2
CH3CHO Acetaldehyde rCH 1.086   1.082 -0.004 2 5
C3H4 cyclopropene rCH 1.072   1.068 -0.004 2 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.471 -0.004 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.727 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.773 -0.004 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.086 -0.003 4 10
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.409 -0.003 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.505 -0.003 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.536 -0.003 1 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.083 -0.003 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.074 -0.003 2 5
CH3CCH propyne rCH 1.060   1.057 -0.003 3 4
AlS Aluminum sulfide rAlS 2.029   2.026 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.085 -0.003 4 6
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.075 -0.003 3 8
C10H8 Azulene rC:C 1.484   1.482 -0.002 7 8
MgOH magnesium hydroxide rOH 0.940   0.938 -0.002 1 3
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.091 -0.002 1 3
C2H Ethynyl radical rC#C 1.217   1.215 -0.002 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.664 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C3H7SH 1-Propanethiol rCC 1.529   1.528 -0.001 7 10
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.544 -0.001 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.448 -0.001 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.381 -0.001 1 4
OH- hydroxide anion rOH 0.964   0.963 -0.001 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.084 -0.001 1 5
SiH3F monofluorosilane rSiF 1.595   1.594 0.000 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.855 0.000 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.086 0.000 1 4
CH3CH2O Ethoxy radical rCH 1.088   1.088 0.000 2 7
SiF silicon monofluoride rSiF 1.604   1.605 0.000 1 2
SiH2F2 difluorosilane rSiH 1.462   1.462 0.000 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.158 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.535 0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.768 0.001 1 4
Cl2 Chlorine diatomic rClCl 1.988   1.989 0.001 1 2
PF2 Phosphorus difluoride rPF 1.579   1.581 0.001 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.512 0.002 2 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.592 0.002 1 2
MgOH magnesium hydroxide rMgO 1.767   1.769 0.002 1 2
C2 Carbon diatomic rC=C 1.243   1.245 0.002 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.778 0.002 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.098 0.002 1 2
BeF Beryllium monofluoride rBeF 1.361   1.364 0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
Br2 Bromine diatomic rBrBr 2.281   2.286 0.005 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.419 0.005 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.064 0.005 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.437 0.006 1 2
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
H2Se Hydrogen selenide rSeH 1.460   1.467 0.007 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.020 0.007 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.061 0.007 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.143 0.007 1 2
C10H8 Azulene rC:C 1.377   1.385 0.008 5 7
C5H8 Ethenylcyclopropane rCC 1.475   1.483 0.008 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.509 0.008 1 2
C3H5 Allyl radical rCH 1.069   1.077 0.008 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.939 0.009 2 3
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.657 0.010 1 2
GeH germylidene rGeH 1.588   1.598 0.010 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.707 0.011 1 2
C2H Ethynyl radical rCH 1.047   1.058 0.011 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.416 0.012 1 4
AsH3 Arsine rAsH 1.511 ±0.000 1.523 0.012 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.665 0.013 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.308 0.013 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.366 0.014 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.750 0.014 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.948 0.014 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.437 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.531 0.017 1 3
C3O2 Carbon suboxide rC=C 1.251   1.268 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
MgH magnesium monohydride rMgH 1.730   1.749 0.019 1 2
AlC Aluminum carbide rC=Al 1.955   1.974 0.019 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.190 0.019 1 2
C5H8O Cyclopentanone rCC 1.504   1.524 0.020 2 3
BeCl beryllium monochloride rBeCl 1.797   1.817 0.020 1 2
CuH Copper monohydride rCuH 1.463   1.485 0.022 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.621 0.025 1 2
ZnH+ Zinc, protonated rHZn 1.515   1.540 0.025 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.093 0.026 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.526 0.029 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.743 0.029 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
CCl carbon monochloride rCCl 1.649   1.680 0.031 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.705 0.032 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.036 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.202 0.039 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.636 0.041 1 2
B2 Boron diatomic rBB 1.590   1.635 0.045 1 2
AlN Aluminum nitride rN#Al 1.786   1.832 0.045 1 2
SiC silicon monocarbide rCSi 1.722   1.768 0.046 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.660 0.049 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.071 0.051 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.135 0.054 1 2
PS phosphorus sulfide rP=S 1.900   1.960 0.060 1 2
BrO Bromine monoxide rOBr 1.718   1.778 0.061 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.032 0.065 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.338 0.074 1 2
AlO Aluminum monoxide rAlO 1.618   1.697 0.079 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.322 0.080 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.070 0.094 1 2
Li2 Lithium diatomic rLiLi 2.673   2.767 0.094 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.412 0.111 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.124 0.121 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.715 0.122 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.801 0.146 1 2
CaCl calcium monochloride rClCa 2.437   2.583 0.146 1 2
CaO Calcium monoxide rOCa 1.822   2.031 0.208 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.289 0.249 1 3
C4H10O Methyl propyl ether rCH 1.099   1.391 0.292 1 2
329 molecules.