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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=FULL/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.375 -0.704 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.061 -0.469 1 2
NaLi lithium sodium rLiNa 2.889   2.449 -0.440 1 2
C4H10O Methyl propyl ether rCC 1.530   1.100 -0.430 5 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.437 -0.337 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.099 -0.253 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.758 -0.168 1 2
GeH germylidene rGeH 1.588   1.427 -0.161 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.210 -0.151 1 2
GeO Germanium monoxide rOGe 1.625   1.477 -0.147 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.105 -0.137 1 2
LiOH lithium hydroxide rLiO 1.582   1.450 -0.131 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.048 -0.123 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.442 -0.122 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.891 -0.121 1 2
GeF Germanium monofluoride rFGe 1.745   1.626 -0.119 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.277 -0.115 1 2
MgH magnesium monohydride rMgH 1.730   1.620 -0.110 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.421 -0.093 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.573 -0.092 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.987 -0.090 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.932 -0.089 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.651 -0.085 1 2
LiO lithium oxide rLiO 1.688   1.628 -0.061 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.476 -0.059 1 2
SiC silicon monocarbide rCSi 1.722   1.663 -0.058 1 2
F2 Fluorine diatomic rFF 1.412   1.362 -0.050 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.221 -0.044 1 2
B2 Boron diatomic rBB 1.590   1.547 -0.043 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.437 -0.042 1 2
AlC Aluminum carbide rC=Al 1.955   1.913 -0.042 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.469 -0.042 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.659 -0.041 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.671 -0.038 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.442 -0.038 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.488 -0.037 1 3
SiH3Cl chlorosilane rSiH 1.475   1.440 -0.035 1 3
B2H6 Diborane rBH 1.200   1.165 -0.035 1 5
SiH3F monofluorosilane rSiH 1.476   1.442 -0.034 1 3
As4 Arsenic tetramer rAsAs 2.435   2.403 -0.032 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.132 -0.032 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.725 -0.028 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.665 -0.028 1 2
BeH beryllium monohydride rBeH 1.343   1.315 -0.027 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.099 -0.027 3 7
SiH Silylidyne rSiH 1.520   1.495 -0.025 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.671 -0.024 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.633 -0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.879 -0.021 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.276 -0.019 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.628 -0.019 1 2
SiH2F2 difluorosilane rSiH 1.462   1.445 -0.016 1 4
H2 Hydrogen diatomic rHH 0.741   0.725 -0.016 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.914 -0.015 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.465 -0.010 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.642 -0.010 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.646 -0.010 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.722 -0.009 1 2
C2H2O2 Ethanedial rCH 1.132   1.124 -0.008 1 3
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.927 -0.007 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.099 -0.006 1 7
SiH+ silicon monohydride cation rSiH 1.504   1.498 -0.006 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.462 -0.005 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.455 -0.005 1 2
P2 Phosphorus diatomic rP#P 1.893   1.889 -0.004 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.268 -0.004 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.100 -0.003 1 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.733 -0.003 1 2
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
H2Se Hydrogen selenide rSeH 1.460   1.458 -0.002 1 2
CH3CH2CHO Propanal rCH 1.105   1.105 0.000 2 8
CH3CH2OH Ethanol rCH 1.098   1.099 0.001 1 6
C2H2 Acetylene rC#C 1.203   1.206 0.003 1 2
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
H2CS Thioformaldehyde rC=S 1.611   1.614 0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.100 0.004 1 5
BH Boron monohydride rBH 1.232   1.236 0.004 1 2
C8H8 cubane rCH 1.097   1.102 0.005 1 9
FO Oxygen monofluoride rFO 1.354   1.359 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.096 0.005 3 9
CH2PH Phosphaethene rCH 1.090 ±0.015 1.095 0.005 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.095 0.005 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.100 0.006 4 10
C10H8 Azulene rC:C 1.414   1.420 0.006 7 9
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.100 0.007 4 8
C3H8 Propane rCH 1.096   1.103 0.007 1 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.099 0.007 2 7
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.099 0.007 4 11
C4H8 cyclobutane rCH 1.093   1.101 0.008 1 5
CH2CO Ketene rCH 1.083   1.090 0.008 1 4
C2H5I Ethyl iodide rHC 1.093   1.101 0.008 2 6
CH3NO nitrosomethane rCH 1.094   1.103 0.009 1 4
CH4 Methane rCH 1.087 ±0.001 1.096 0.009 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.101 0.009 3 6
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.562 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
CH3CH2CHO Propanal rCH 1.115   1.125 0.010 3 10
CH3NO nitrosomethane rCH 1.092   1.102 0.010 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.507 0.010 1 2
CH2 Methylene rCH 1.085   1.095 0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.125 0.011 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.100 0.011 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.099 0.011 4 6
C3H6 Cyclopropane rCH 1.083   1.094 0.011 1 4
CH3CH2OH Ethanol rCH 1.088   1.100 0.012 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.111 0.012 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.111 0.012 1 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.095 0.013 2 5
C10H8 Azulene rC:C 1.405 ±0.001 1.417 0.013 2 9
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.938 0.013 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.114 0.014 3 8
C10H8 Azulene rCH 1.080   1.094 0.014 9 17
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.116 0.014 1 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.358 0.014 2 3
H2CSe Selenoformaldehyde rHC 1.090   1.105 0.014 1 3
C10H8 Azulene rCH 1.084   1.099 0.015 4 14
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.015 1 3
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.553 0.016 1 2
C10H8 Azulene rC:C 1.398   1.414 0.016 1 3
C2H2 Acetylene rCH 1.063   1.079 0.016 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.671 0.016 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.093 0.016 2 5
B2H6 Diborane rBH 1.320   1.336 0.016 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.107 0.016 2 5
C2H3 vinyl rCH 1.085   1.102 0.017 2 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.017 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.113 0.017 1 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.095 0.017 3 8
CH3CCH propyne rCH 1.060   1.078 0.018 3 4
BO boron monoxide rB=O 1.205   1.222 0.018 1 2
C3H4 cyclopropene rCH 1.072   1.090 0.018 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.101 0.019 1 3
ICN Cyanogen iodide rCI 1.992 ±0.000 2.011 0.019 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.874 0.019 1 2
C10H8 Azulene rCH 1.083   1.102 0.019 5 15
C10H8 Azulene rCH 1.081   1.101 0.019 1 11
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.105 0.019 1 5
HS Mercapto radical rSH 1.341   1.360 0.020 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.105 0.020 2 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.096 0.021 4 7
CH3CHS Thioacetaldehyde rCH 1.089   1.110 0.021 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.107 0.022 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.559 0.023 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.097 0.024 5 8
BN boron nitride rB=N 1.325   1.349 0.024 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.025 1 2
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.101 0.026 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.108 0.026 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.118 0.026 1 3
HS- mercapto anion rSH 1.343   1.370 0.026 1 2
C2 Carbon diatomic rC=C 1.243   1.269 0.027 1 2
C10H8 naphthalene rC:C 1.410   1.437 0.027 2 3
CH3CH2OH Ethanol rCH 1.086   1.114 0.028 2 8
CH3CH2CH2CH3 Butane rCC 1.531   1.559 0.028 1 2
CH3CH2CHO Propanal rCC 1.523   1.551 0.028 1 2
HS+ sulfur monohydride cation rSH 1.374   1.403 0.029 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
SiF silicon monofluoride rSiF 1.604   1.635 0.030 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.060 0.031 1 2
LiOH lithium hydroxide rOH 0.969   1.000 0.031 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.285 0.032 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.209 0.032 1 2
C2H Ethynyl radical rCH 1.047   1.080 0.033 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.164 0.033 1 2
C10H8 Azulene rC:C 1.377   1.411 0.034 5 7
SiO Silicon monoxide rSiO 1.510 ±0.000 1.544 0.034 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.101 0.035 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.977 0.035 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.561 0.036 1 2
C3O2 Carbon suboxide rC=C 1.251   1.288 0.037 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.512 0.037 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.407 0.037 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.553 0.038 5 6
NSe Nitrogen monoselenide rN=Se 1.652   1.690 0.038 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.117 0.040 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.369 0.040 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.058 0.040 2 6
CF Fluoromethylidyne rCF 1.276   1.318 0.042 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.536 0.043 2 3
Br2 Bromine diatomic rBrBr 2.281   2.324 0.043 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.514 0.043 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.633 0.043 1 2
CN Cyano radical rC#N 1.172   1.215 0.043 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.373 0.044 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.492 0.044 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.058 0.044 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.128 0.044 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.140 0.044 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.210 0.044 1 2
C10H8 Azulene rC:C 1.484   1.528 0.044 7 8
C2H2O2 Ethanedial rCC 1.526   1.571 0.045 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.543 0.046 1 2
HO2 Hydroperoxy radical rOO 1.331   1.378 0.047 1 2
SiH3F monofluorosilane rSiF 1.595   1.642 0.048 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.463 0.048 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.139 0.048 1 2
CH Methylidyne rCH 1.120   1.169 0.049 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.209 0.049 2 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.407 0.049 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.252 0.049 2 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.400 0.049 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.471 0.050 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.101 0.051 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.483 0.051 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.560 0.052 1 2
PN Phosphorus mononitride rP#N 1.491   1.543 0.052 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.464 0.053 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.278 0.054 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.564 0.054 2 3
HOBr Hypobromous acid rBrO 1.834   1.889 0.055 2 3
CH3CH2CHO Propanal rCC 1.509   1.564 0.055 2 3
SF Monosulfur monofluoride rSF 1.599   1.658 0.058 1 2
CH2CO Ketene rC=O 1.162   1.222 0.060 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.252 0.060 2 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.335 0.060 1 2
OCSe Carbonyl selenide rC=O 1.159   1.219 0.060 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.034 0.060 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.218 0.061 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.094 0.061 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.468 0.061 2 3
H2O Water rOH 0.958 ±0.000 1.019 0.061 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.821 0.062 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.830 0.063 1 4
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.130 0.063 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.193 0.064 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.032 0.065 1 3
S2 Sulfur diatomic rS=S 1.889   1.955 0.065 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.324 0.066 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.129 0.067 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.396 0.068 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.985 0.068 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.390 0.070 1 2
HO2 Hydroperoxy radical rOH 0.971   1.041 0.070 1 3
HOBr Hypobromous acid rOH 0.961   1.032 0.071 1 2
OH Hydroxyl radical rOH 0.970   1.042 0.072 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.227 0.073 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.231 0.074 1 2
C5H8O Cyclopentanone rCC 1.504   1.578 0.074 2 3
PF2 Phosphorus difluoride rPF 1.579   1.654 0.075 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.213 0.077 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.369 0.077 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.425 0.080 2 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.542 0.080 1 2
C3O2 Carbon suboxide rC=O 1.146   1.228 0.082 2 4
O2 Oxygen diatomic rO=O 1.208   1.291 0.084 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.631 0.085 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.081 0.087 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.202 0.087 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.734 0.088 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.666 0.089 1 5
N3 azide radical rNN 1.181   1.271 0.090 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.732 0.093 1 2
N2 Nitrogen diatomic rN#N 1.098   1.194 0.096 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.794 0.097 1 3
PO Phosphorus monoxide rP=O 1.476   1.573 0.097 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.874 0.099 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.730 0.102 1 2
HNO3 Nitric acid rNO 1.406   1.509 0.103 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.420 0.105 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.553 0.105 5 6
TeO Tellurium monoxide rO=Te 1.825   1.931 0.106 1 2
SCl sulfur monochloride rSCl 1.975   2.089 0.114 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.107 0.119 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.714 0.121 1 2
SO Sulfur monoxide rS=O 1.481   1.606 0.124 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.721 0.125 2 5
PF5 Phosphorus pentafluoride rPF 1.534   1.660 0.126 1 2
BrO Bromine monoxide rOBr 1.718   1.844 0.127 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.311 0.131 1 3
SSO Disulfur monoxide rS=S 1.884   2.021 0.137 2 3
OH- hydroxide anion rOH 0.964   1.105 0.141 1 2
HeH+ Helium hydride cation rHHe 0.790   0.937 0.147 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.745 0.149 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.209 0.150 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.577 0.153 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.764 0.157 1 2
NO+ nitric oxide cation rN=O 1.066   1.223 0.157 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.756 0.160 1 2
O2+ diatomic oxygen cation rOO 1.116   1.292 0.175 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.044 0.176 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.794 0.184 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.901 0.187 1 3
SSO Disulfur monoxide rS=O 1.456   1.644 0.188 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.734 0.189 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.626 0.195 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.090 0.198 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.979 0.202 1 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.249 0.209 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.757 0.218 1 5
CaC Calcium monocarbide rC#Ca 2.302   2.550 0.248 1 2
CaO Calcium monoxide rOCa 1.822   2.075 0.253 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.966 0.253 1 4
C4H10O Methyl propyl ether rCH 1.099   1.463 0.364 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   2.044 0.371 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 2.020 0.417 1 3
305 molecules.