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Average Bond Length Differences by Model Chemistry

Calculated at ROHF/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
BeCl beryllium monochloride rBeCl 1.797   1.659 -0.138 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.205 -0.096 1 2
O2 Oxygen diatomic rO=O 1.208   1.154 -0.053 1 2
O2+ diatomic oxygen cation rOO 1.116   1.064 -0.053 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.119 -0.035 1 2
BN boron nitride rB=N 1.325   1.292 -0.033 1 2
CN Cyano radical rC#N 1.172   1.139 -0.033 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.607 -0.032 1 2
FO Oxygen monofluoride rFO 1.354   1.322 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.084 -0.032 1 2
N3 azide radical rNN 1.181   1.150 -0.031 1 2
SiC silicon monocarbide rCSi 1.722   1.693 -0.029 1 2
CP Carbon monophosphide rC#P 1.562   1.533 -0.029 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.987 -0.027 1 2
C2H Ethynyl radical rC#C 1.217   1.191 -0.026 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.399 -0.025 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.142 -0.024 1 2
HO2 Hydroperoxy radical rOO 1.331   1.307 -0.024 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.089 -0.022 3 4
SiN Silicon nitride rSiN 1.575   1.554 -0.021 1 2
BO boron monoxide rB=O 1.205   1.184 -0.021 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.632 -0.020 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.152 -0.019 1 2
NF nitrogen fluoride rNF 1.317   1.298 -0.019 1 2
HO2 Hydroperoxy radical rOH 0.971   0.952 -0.019 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.063 -0.018 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.060 -0.018 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.235 -0.018 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.303 -0.017 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.242 -0.016 1 2
HS+ sulfur monohydride cation rSH 1.374   1.360 -0.014 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.462 -0.013 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.521 -0.013 1 2
DO Hydroxyl-d rDO 0.970   0.957 -0.013 1 2
OH Hydroxyl radical rOH 0.970   0.957 -0.012 1 2
SO Sulfur monoxide rS=O 1.481   1.470 -0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.266 -0.010 1 2
C2H2O2 Ethanedial rCC 1.526   1.516 -0.010 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.487 -0.010 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.441 -0.008 1 2
PS phosphorus sulfide rP=S 1.900   1.892 -0.008 1 2
NH Imidogen rNH 1.036   1.029 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.784 -0.006 1 2
PO Phosphorus monoxide rP=O 1.476   1.470 -0.006 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.886 -0.006 1 2
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.927 -0.005 1 2
S2 Sulfur diatomic rS=S 1.889   1.886 -0.004 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
CH3CH2SH ethanethiol rCH 1.095   1.092 -0.003 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.412 -0.002 1 2
CH Methylidyne rCH 1.120   1.118 -0.002 1 2
H2Se Hydrogen selenide rSeH 1.460   1.458 -0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.001 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.627 -0.001 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.941 -0.001 1 2
CH3CH2SH ethanethiol rCH 1.090   1.089 -0.001 2 7
CH3CH2SH ethanethiol rCH 1.092   1.092 0.000 1 5
BS boron sulfide rBS 1.609   1.609 0.000 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.002 1 3
C2H3 vinyl rCH 1.085   1.087 0.002 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
HS Mercapto radical rSH 1.341   1.344 0.003 1 2
DS Mercapto-d rSD 1.341   1.344 0.003 1 2
MgH magnesium monohydride rMgH 1.730   1.733 0.003 1 2
GeH germylidene rGeH 1.588   1.592 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.427 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.090 0.004 3 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.466 0.006 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.092 0.007 1 5
CH3CH2O Ethoxy radical rCH 1.086   1.093 0.007 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.007 1 2
BeH beryllium monohydride rBeH 1.343   1.350 0.008 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.096 0.008 2 7
SiH Silylidyne rSiH 1.520   1.529 0.008 1 2
HS- mercapto anion rSH 1.343   1.354 0.011 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.750 0.014 1 2
GeF Germanium monofluoride rFGe 1.745   1.761 0.015 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
LiO lithium oxide rLiO 1.688   1.706 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.018 1 3
SF Monosulfur monofluoride rSF 1.599   1.618 0.018 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.122 0.027 1 2
PF2 Phosphorus difluoride rPF 1.579   1.611 0.032 1 2
PF phosphorus monofluoride rFP 1.593   1.628 0.036 1 2
CCl carbon monochloride rCCl 1.649   1.685 0.036 1 2
BeF Beryllium monofluoride rBeF 1.361   1.399 0.038 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.634 0.038 1 2
AlC Aluminum carbide rC=Al 1.955   1.997 0.042 1 2
SCl sulfur monochloride rSCl 1.975   2.019 0.044 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.634 0.044 1 2
SiF silicon monofluoride rSiF 1.604   1.649 0.045 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.209 0.045 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.053 0.050 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.114 0.052 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.584 0.054 1 2
B2 Boron diatomic rBB 1.590   1.650 0.060 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.329 0.065 1 2
BrO Bromine monoxide rOBr 1.718   1.783 0.066 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.677 0.066 1 2
AlN Aluminum nitride rN#Al 1.786   1.853 0.066 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.727 0.072 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.684 0.090 1 2
AlO Aluminum monoxide rAlO 1.618   1.738 0.120 1 2
108 molecules.