National Institute of Standards and Technology
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 LSDA/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.177 -0.902 1 2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.885 -0.704 1 2
C4H10O Methyl propyl ether rCC 1.530   1.106 -0.424 5 13
CuF Copper monofluoride rCuF 1.745 ±0.000 1.564 -0.181 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.588 -0.137 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.803 -0.123 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.381 -0.121 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.972 -0.106 1 2
CuH Copper monohydride rCuH 1.463   1.362 -0.100 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.183 -0.081 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.097 -0.075 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.414 -0.058 6 8
C5H10 2-Pentene, (E)- rCC 1.576   1.521 -0.055 11 15
KBr Potassium Bromide rKBr 2.821 ±0.000 2.767 -0.054 1 2
LiOH lithium hydroxide rLiO 1.582   1.528 -0.053 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.725 -0.050 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.516 -0.048 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.313 -0.047 1 2
MgOH magnesium hydroxide rMgO 1.767   1.724 -0.043 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.209 -0.037 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.095 -0.035 2 7
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.471 -0.034 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.480 -0.034 1 8
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.137 -0.033 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.527 -0.033 3 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.501 -0.029 1 2
As4 Arsenic tetramer rAsAs 2.435   2.406 -0.029 1 2
Br2 Bromine diatomic rBrBr 2.281   2.253 -0.028 1 2
MgO magnesium oxide rMgO 1.749   1.721 -0.028 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.914 -0.028 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.405 -0.027 8 10
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.748 -0.026 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.100 -0.026 3 7
NH3BF3 Amminetrifluoroboron rBN 1.673   1.647 -0.026 1 2
C2H2O2 Ethanedial rCC 1.526   1.502 -0.024 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.554 -0.023 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.529 -0.022 9 12
LiO lithium oxide rLiO 1.688   1.671 -0.017 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.492 -0.016 2 6
C5H8 Ethenylcyclopropane rCC 1.475   1.459 -0.016 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.454 -0.015 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.493 -0.015 1 2
C2H2O2 Ethanedial rCH 1.132   1.119 -0.013 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.501 -0.013 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.355 -0.013 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.413 -0.013 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.498 -0.012 2 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.501 -0.012 9 10
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.303 -0.011 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.504 -0.011 5 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.460 -0.010 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.504 -0.010 3 9
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.646 -0.008 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
SiH3Cl chlorosilane rSiCl 2.051   2.043 -0.008 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.341 -0.008 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.523 -0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.702 -0.007 1 3
ClCN chlorocyanogen rCCl 1.629   1.622 -0.007 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.098 -0.007 1 7
C3H4O Cyclopropanone rCC 1.575   1.568 -0.007 3 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.640 -0.006 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.919 -0.006 1 4
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.105 -0.006 3 4
As2 Arsenic diatomic rAs#As 2.103   2.097 -0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.929 -0.005 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.099 -0.005 1 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.772 -0.005 1 4
MgS magnesium sulfide rMgS 2.143   2.138 -0.004 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.163 -0.003 1 2
C2H Ethynyl radical rC#C 1.217   1.214 -0.003 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.326 -0.003 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.528 -0.002 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.031 -0.002 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.802 -0.002 8 9
C6H6 Fulvene rCC 1.476 ±0.008 1.475 -0.001 5 6
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.773 -0.001 1 3
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.809 -0.001 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.493 0.000 2 3
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.711 0.000 1 5
B2H6 Diborane rBH 1.200   1.200 0.000 1 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.136 0.000 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.490 0.000 8 14
B2H6 Diborane rBH 1.320   1.320 0.000 1 3
C4H6O Cyclobutanone rCC 1.556   1.556 0.000 3 5
SiHCl3 Trichlorosilane rSiCl 2.020   2.021 0.001 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.519 0.001 3 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.525 0.001 1 3
P2 Phosphorus diatomic rP#P 1.893   1.894 0.001 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.356 0.001 3 5
AlN Aluminum nitride rN#Al 1.786   1.788 0.001 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.472 0.002 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.022 0.002 1 2
SiC silicon monocarbide rCSi 1.722   1.724 0.002 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.339 0.002 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.056 0.002 1 2
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.212 0.003 1 6
SiF silicon monofluoride rSiF 1.604   1.607 0.003 1 2
CP Carbon monophosphide rC#P 1.562   1.565 0.003 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.658 0.003 1 2
CH3ONO Methyl nitrite rCH 1.102   1.106 0.004 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.600 0.004 1 3
AlS Aluminum sulfide rAlS 2.029   2.033 0.004 1 2
SiH3F monofluorosilane rSiF 1.595   1.598 0.004 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.342 0.005 3 5
PS phosphorus sulfide rP=S 1.900   1.905 0.005 1 2
SiN Silicon nitride rSiN 1.575   1.580 0.005 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.375 0.005 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.334 0.005 1 4
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.830 0.005 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.742 0.006 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.998 0.006 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.327 0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.597 0.006 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.259 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.811 0.007 5 8
CH2NH Methanimine rCH 1.103   1.110 0.007 1 3
CH3NO nitrosomethane rCH 1.094   1.101 0.007 1 4
C4H6 Cyclobutene rCC 1.517   1.524 0.007 1 3
C4H6 Cyclobutene rCH 1.083   1.090 0.007 1 5
CH2 Methylene rCH 1.085   1.092 0.007 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.103 0.008 5 8
SiS silicon monosulfide rSiS 1.929 ±0.000 1.937 0.008 1 2
CH3ONO Methyl nitrite rCH 1.090   1.098 0.008 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.098 0.008 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.721 0.008 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.139 0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
CH2CO Ketene rCH 1.083   1.092 0.009 1 4
SCl sulfur monochloride rSCl 1.975   1.985 0.009 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.091 0.009 2 5
C4H6 Cyclobutene rCH 1.094   1.103 0.009 3 7
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.103 0.010 4 8
CH3NC methyl isocyanide rCH 1.094   1.104 0.010 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
PCl5 Phosphorus pentachloride rPCl 2.124   2.134 0.010 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.107 0.010 5 6
CH3CCH propyne rCH 1.096   1.106 0.010 1 5
HS+ sulfur monohydride cation rSH 1.374   1.385 0.010 1 2
AlC Aluminum carbide rC=Al 1.955   1.965 0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.124 0.010 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.104 0.010 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.103 0.011 4 11
SiF4 Silicon tetrafluoride rSiF 1.554   1.565 0.011 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.011 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
C3H8 Propane rCH 1.096   1.107 0.011 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.101 0.011 2 5
BS boron sulfide rBS 1.609   1.621 0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.109 0.011 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.012 4 5
C4H6 Methylenecyclopropane rCC 1.457   1.469 0.012 2 5
C5H10 2-Pentene, (E)- rCC 1.484   1.496 0.012 4 11
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.107 0.012 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.104 0.012 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.452 0.012 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.624 0.012 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.025 0.013 1 2
BeS beryllium sulfide rBe=S 1.742   1.754 0.013 1 2
CN Cyano radical rC#N 1.172   1.184 0.013 1 2
C3H4O Methylketene rCH 1.083   1.096 0.013 2 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.113 0.013 1 11
CH3NO nitrosomethane rCH 1.092   1.105 0.013 1 5
ClCN chlorocyanogen rC#N 1.161   1.174 0.013 2 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.103 0.013 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.101 0.013 5 6
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.106 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.103 0.014 4 10
BeF Beryllium monofluoride rBeF 1.361   1.375 0.014 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
KCl Potassium Chloride rKCl 2.667 ±0.000 2.681 0.014 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.175 0.014 2 3
C5H6 Propellane rCC 1.525 ±0.002 1.539 0.014 1 2
LiOH lithium hydroxide rOH 0.969   0.984 0.014 1 3
CH3ONO Methyl nitrite rCO 1.437   1.452 0.015 1 2
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
AlO Aluminum monoxide rAlO 1.618   1.633 0.015 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.103 0.015 4 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.105 0.015 9 11
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.114 0.015 1 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.092 0.015 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.179 0.016 1 2
BH3 boron trihydride rBH 1.190   1.206 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.431 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.116 0.016 3 8
C4H6O Cyclobutanone rCC 1.527   1.543 0.016 2 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.431 0.016 3 4
S2 Sulfur diatomic rS=S 1.889   1.905 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.102 0.016 1 5
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.072 0.016 6 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.105 0.016 9 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.111 0.016 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.491 0.016 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.308 0.016 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.029 0.016 1 2
P2H4 Diphosphine rPH 1.417   1.433 0.016 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.104 0.017 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.723 0.017 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.017 1 3
PN Phosphorus mononitride rP#N 1.491   1.508 0.017 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.106 0.017 1 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.568 0.017 3 6
SiH4 Silane rSiH 1.480 ±0.000 1.497 0.017 1 2
P2H4 Diphosphine rPH 1.414   1.432 0.018 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.047 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.104 0.018 1 4
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.195 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.103 0.018 1 5
SiHCl3 Trichlorosilane rSiH 1.464   1.483 0.019 1 2
SiH3Cl chlorosilane rSiH 1.475   1.494 0.019 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.111 0.019 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.554 0.019 1 2
CS carbon monosulfide rC#S 1.535   1.555 0.020 1 2
C3H4O Methylketene rCH 1.083   1.103 0.020 3 6
SSO Disulfur monoxide rS=S 1.884   1.904 0.020 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.186 0.020 2 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.106 0.020 3 5
N2 Nitrogen diatomic rN#N 1.098   1.118 0.020 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.001 0.021 6 8
BeCl beryllium monochloride rBeCl 1.797   1.818 0.021 1 2
SiH3F monofluorosilane rSiH 1.476   1.497 0.021 1 3
HOBr Hypobromous acid rBrO 1.834   1.855 0.021 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.100 0.021 1 9
IF Iodine monofluoride rFI 1.910   1.931 0.021 1 2
HS- mercapto anion rSH 1.343   1.365 0.021 1 2
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
HS Mercapto radical rSH 1.341   1.362 0.021 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.297 0.022 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.297 0.022 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.781 0.022 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.438 0.023 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.609 0.023 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.226 0.023 2 4
BCl boron monochloride rBCl 1.719 ±0.000 1.743 0.024 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.339 0.024 1 2
OCSe Carbonyl selenide rC=O 1.159   1.183 0.024 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.446 0.025 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.013 0.025 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.535 0.025 1 2
D2 Deuterium diatomic rDD 0.742   0.767 0.025 1 2
H2 Hydrogen diatomic rHH 0.741   0.767 0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.242 0.025 2 5
HD Deuterium hydride rDH 0.741   0.767 0.025 1 2
C3H7N Cyclopropylamine rCH 1.080   1.105 0.025 1 2
CH2CO Ketene rC=O 1.162   1.187 0.025 2 3
N3 azide radical rNN 1.181   1.207 0.026 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.702 0.026 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.026 1 2
BF3 Borane, trifluoro- rBF 1.307   1.333 0.026 1 2
NO+ nitric oxide cation rN=O 1.066   1.091 0.026 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.917 0.026 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.486 0.026 1 2
H2Se Hydrogen selenide rSeH 1.460   1.486 0.026 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.470 0.027 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.353 0.027 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.693 0.027 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.142 0.027 1 2
SiH Silylidyne rSiH 1.520   1.547 0.027 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.373 0.028 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.476 0.028 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.028 1 3
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.200 0.028 1 2
NaLi lithium sodium rLiNa 2.889   2.917 0.028 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.157 0.028 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.451 0.029 5 14
HeH+ Helium hydride cation rHHe 0.790   0.819 0.030 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.437 0.030 2 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.149 0.030 1 3
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
BN boron nitride rB=N 1.325   1.356 0.031 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.535 0.031 1 2
F2 Fluorine diatomic rFF 1.412   1.443 0.031 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.352 0.031 1 2
GeO Germanium monoxide rOGe 1.625   1.656 0.031 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.543 0.032 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.464 0.033 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.501 0.034 1 2
BeO beryllium oxide rBe=O 1.331   1.365 0.034 1 2
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.449 0.035 1 2
BO boron monoxide rB=O 1.205   1.240 0.035 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.428 0.035 1 2
MgH magnesium monohydride rMgH 1.730   1.765 0.036 1 2
HClO4 perchloric acid rOH 0.980   1.016 0.036 3 6
PO Phosphorus monoxide rP=O 1.476   1.512 0.036 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.057 0.037 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.534 0.037 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.678 0.037 1 3
GeH germylidene rGeH 1.588   1.625 0.037 1 2
HO2 Hydroperoxy radical rOH 0.971   1.008 0.038 1 3
AlH aluminum monohydride rAlH 1.648   1.686 0.038 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.690 0.038 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.690 0.038 1 2
NH2F monofluoroamine rNF 1.433   1.471 0.038 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.462 0.038 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.451 0.038 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.539 0.039 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.801 0.039 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.305 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.584 0.039 1 4
CH3CH2O Ethoxy radical rCH 1.088   1.127 0.039 2 7
PF5 Phosphorus pentafluoride rPF 1.534   1.574 0.040 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.736 0.040 1 2
SSO Disulfur monoxide rS=O 1.456   1.496 0.040 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.696 0.040 1 2
MgOH magnesium hydroxide rOH 0.940   0.981 0.041 1 3
BrO Bromine monoxide rOBr 1.718   1.759 0.042 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.581 0.042 1 5
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
HOCl hypochlorous acid rOH 0.973 ±0.002 1.016 0.043 1 2
C3O2 Carbon suboxide rC=O 1.146   1.189 0.043 2 4
BH Boron monohydride rBH 1.232   1.275 0.043 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.640 0.044 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.651 0.044 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.198 0.044 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.287 0.045 1 2
CF Fluoromethylidyne rCF 1.276   1.321 0.045 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.673 0.045 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.225 0.045 1 3
H2O Water rOH 0.958 ±0.000 1.003 0.045 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.743 0.045 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.643 0.047 2 5
N2O3 Dinitrogen trioxide rN=O 1.142   1.189 0.047 1 3
CCl carbon monochloride rCCl 1.649   1.696 0.047 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.249 0.047 2 4
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.014 0.047 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.230 0.048 6 7
ClFO3 Perchloryl fluoride rFCl 1.598   1.648 0.050 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.451 0.051 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.646 0.051 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.772 0.051 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.691 0.051 1 2
PO- phosphorus monoxide anion rOP 1.540   1.592 0.052 1 2
HOBr Hypobromous acid rOH 0.961   1.013 0.052 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.743 0.054 1 2
HO2 Hydroperoxy radical rOO 1.331   1.385 0.054 1 2
SO Sulfur monoxide rS=O 1.481   1.536 0.055 1 2
NH Imidogen rNH 1.036   1.092 0.056 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.460 0.056 1 4
C4H8O2 Ethyl acetate rCO 1.448   1.504 0.056 5 6
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.974 0.057 1 2
OH Hydroxyl radical rOH 0.970   1.027 0.057 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.974 0.058 1 2
FO Oxygen monofluoride rFO 1.354   1.414 0.060 1 2
CCl2 dichloromethylene rCCl 1.711   1.772 0.060 1 2
F2O Difluorine monoxide rFO 1.405   1.466 0.061 1 2
NF nitrogen fluoride rNF 1.317   1.382 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.677 0.066 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.670 0.067 1 3
HNO3 Nitric acid rNO 1.406   1.480 0.074 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.341 0.083 1 2
O2+ diatomic oxygen cation rOO 1.116   1.206 0.090 1 2
O2 Oxygen diatomic rO=O 1.208   1.302 0.094 1 2
CH3ONO Methyl nitrite rNO 1.398   1.495 0.097 2 6
CH3NO3 Methyl nitrate rNO 1.402   1.499 0.097 1 4
OH- hydroxide anion rOH 0.964   1.061 0.097 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.812 0.098 1 3
CaCl calcium monochloride rClCa 2.437   2.579 0.142 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.169 0.167 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.254 0.173 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.243 0.203 1 3
CaO Calcium monoxide rOCa 1.822   2.027 0.205 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.262 0.211 1 2
C4H10O Methyl propyl ether rCH 1.099   1.431 0.332 1 2
376 molecules.