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Average Bond Length Differences by Model Chemistry

Calculated at G3MP2

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
HNO3 Nitric acid rNO 1.406   1.334 -0.072 1 2
F2 Fluorine diatomic rFF 1.412   1.345 -0.067 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.565 -0.042 1 2
C2H2O2 Ethanedial rCH 1.132   1.091 -0.041 1 3
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
PN Phosphorus mononitride rP#N 1.491   1.455 -0.036 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.286 -0.034 1 2
OCSe Carbonyl selenide rC=O 1.159   1.126 -0.033 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.392 -0.032 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.608 -0.031 1 2
LiOH lithium hydroxide rOH 0.969   0.938 -0.031 1 3
FO Oxygen monofluoride rFO 1.354   1.326 -0.028 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.127 -0.027 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.266 -0.026 1 2
NO+ nitric oxide cation rN=O 1.066   1.041 -0.025 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
N3 azide radical rNN 1.181   1.159 -0.022 1 2
HO2 Hydroperoxy radical rOO 1.331   1.309 -0.022 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.294 -0.021 1 2
SSO Disulfur monoxide rS=O 1.456   1.436 -0.020 1 2
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
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.657 -0.020 1 2
N2 Nitrogen diatomic rN#N 1.098   1.078 -0.019 1 2
CH2NH Methanimine rCH 1.103   1.084 -0.019 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.740 -0.019 1 2
CH3CHO Acetaldehyde rCH 1.114   1.095 -0.019 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.486 -0.018 1 2
BO boron monoxide rB=O 1.205   1.187 -0.018 1 2
C3H4O Cyclopropanone rCC 1.575   1.557 -0.018 3 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.874 -0.018 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.098 -0.017 1 2
HO2 Hydroperoxy radical rOH 0.971   0.953 -0.017 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.074 -0.017 1 2
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
CN- cyanide anion rC#N 1.177 ±0.004 1.161 -0.016 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.613 -0.016 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.151 -0.015 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.013 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
NF nitrogen fluoride rNF 1.317   1.302 -0.015 1 2
SO Sulfur monoxide rS=O 1.481   1.466 -0.015 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.114 -0.014 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.461 -0.014 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.632 -0.014 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.210 -0.014 1 2
CH2 Methylene rCH 1.085   1.071 -0.014 1 2
H2CS Thioformaldehyde rC=S 1.611   1.597 -0.013 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.087 -0.013 3 6
LiO lithium oxide rLiO 1.688   1.676 -0.013 1 2
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
SiS silicon monosulfide rSiS 1.929 ±0.000 1.917 -0.012 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.523 -0.012 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.436 -0.012 1 2
CH3CCH propyne rCH 1.096   1.084 -0.012 1 5
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
OH Hydroxyl radical rOH 0.970   0.959 -0.011 1 2
S2 Sulfur diatomic rS=S 1.889   1.878 -0.011 1 2
HS Mercapto radical rSH 1.341   1.330 -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
NO- nitric oxide anion rN=O 1.258 ±0.010 1.248 -0.010 1 2
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
CH3CH2SH ethanethiol rCH 1.095   1.085 -0.010 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.080 -0.010 2 5
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.568 -0.009 1 5
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
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
CH3CH2SH ethanethiol rCH 1.090   1.082 -0.008 2 7
CH3CHS Thioacetaldehyde rCH 1.089   1.081 -0.008 1 4
CH3CH2SH ethanethiol rCH 1.092   1.084 -0.008 1 5
C4H8 cyclobutane rCH 1.091   1.084 -0.007 1 6
BH Boron monohydride rBH 1.232   1.226 -0.007 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.078 -0.006 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.730 -0.006 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.911 -0.006 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.454 -0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.086 -0.006 3 9
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.649 -0.006 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.071 -0.006 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.077 -0.006 1 3
C2H3 vinyl rCH 1.085   1.080 -0.005 2 4
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.004 1 2
BS boron sulfide rBS 1.609   1.605 -0.004 1 2
CH3CHO Acetaldehyde rCH 1.086   1.082 -0.004 2 5
H2Se Hydrogen selenide rSeH 1.460   1.456 -0.004 1 2
SiC silicon monocarbide rCSi 1.722   1.718 -0.003 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.774 -0.003 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.074 -0.003 2 5
SF Monosulfur monofluoride rSF 1.599   1.596 -0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
CH3CCH propyne rCH 1.060   1.057 -0.003 3 4
AlS Aluminum sulfide rAlS 2.029   2.026 -0.003 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.940 -0.002 1 2
MgOH magnesium hydroxide rOH 0.940   0.938 -0.002 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.091 -0.002 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.002 1 2
C2H Ethynyl radical rC#C 1.217   1.215 -0.002 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.544 -0.001 1 4
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
SiH3F monofluorosilane rSiF 1.595   1.594 0.000 1 2
CaO Calcium monoxide rOCa 1.822   1.822 0.000 1 2
SiF silicon monofluoride rSiF 1.604   1.605 0.000 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.535 0.001 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.989 0.001 1 2
Br2 Bromine diatomic rBrBr 2.281   2.282 0.001 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.512 0.001 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
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.139 0.003 1 2
BeF Beryllium monofluoride rBeF 1.361   1.364 0.003 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
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
B2 Boron diatomic rBB 1.590   1.597 0.007 1 2
C3H5 Allyl radical rCH 1.069   1.078 0.009 1 2
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
C2H Ethynyl radical rCH 1.047   1.058 0.011 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.947 0.013 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
BeCl beryllium monochloride rBeCl 1.797   1.817 0.020 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.731 0.022 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.621 0.025 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
CCl carbon monochloride rCCl 1.649   1.680 0.031 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.036 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.636 0.041 1 2
AlN Aluminum nitride rN#Al 1.786   1.832 0.045 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.661 0.050 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.220 0.050 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
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.557 0.060 1 2
PS phosphorus sulfide rP=S 1.900   1.960 0.060 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.312 0.070 1 2
AlO Aluminum monoxide rAlO 1.618   1.697 0.079 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
154 molecules.