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Average Bond Length Differences by Model Chemistry

Calculated at MP3=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.091 -0.439 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.007 -0.071 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.422 -0.045 1 2
CN Cyano radical rC#N 1.172   1.129 -0.043 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.086 -0.040 3 7
C2H Ethynyl radical rC#C 1.217   1.177 -0.040 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.090 -0.025 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.304 -0.025 1 4
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.572 -0.024 2 5
LiOH lithium hydroxide rOH 0.969   0.945 -0.024 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.130 -0.024 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.755 -0.021 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.084 -0.021 1 7
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.588 -0.019 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.636 -0.019 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.081 -0.018 1 6
O2+ diatomic oxygen cation rOO 1.116   1.099 -0.017 1 2
OCSe Carbonyl selenide rC=O 1.159   1.142 -0.017 1 2
BN boron nitride rB=N 1.325   1.308 -0.017 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.459 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.015 1 2
N3 azide radical rNN 1.181   1.166 -0.015 1 2
F2 Fluorine diatomic rFF 1.412   1.397 -0.015 1 2
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
NSe Nitrogen monoselenide rN=Se 1.652   1.637 -0.015 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
GeO Germanium monoxide rOGe 1.625   1.610 -0.015 1 2
FO Oxygen monofluoride rFO 1.354   1.340 -0.014 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
NO+ nitric oxide cation rN=O 1.066   1.052 -0.014 1 2
C2 Carbon diatomic rC=C 1.243   1.229 -0.013 1 2
C10H8 Azulene rC:C 1.414   1.402 -0.013 7 9
HOCl hypochlorous acid rOH 0.973 ±0.002 0.961 -0.012 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.513 -0.012 1 2
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
HO2 Hydroperoxy radical rOO 1.331   1.319 -0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.196 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.405 -0.010 1 2
CH2 Methylene rCH 1.085   1.075 -0.010 1 2
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.083 -0.009 2 7
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.082 -0.009 3 9
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.009 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.169 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
CH2CO Ketene rC=O 1.162   1.154 -0.008 2 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.284 -0.008 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.349 -0.008 1 2
CH2CO Ketene rCH 1.083   1.075 -0.008 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.489 -0.008 1 2
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
HeH+ Helium hydride cation rHHe 0.790   0.782 -0.008 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.441 -0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
N2 Nitrogen diatomic rN#N 1.098   1.090 -0.008 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.021 -0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.121 -0.007 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.173 -0.007 1 3
BO boron monoxide rB=O 1.205   1.197 -0.007 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.414 -0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.095 -0.007 1 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.685 -0.007 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.363 -0.006 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.246 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
CH3NO nitrosomethane rCH 1.094   1.088 -0.006 1 4
H2Se Hydrogen selenide rSeH 1.460   1.454 -0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.634 -0.006 1 2
SiC silicon monocarbide rCSi 1.722   1.716 -0.006 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
BH Boron monohydride rBH 1.232   1.227 -0.005 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
C10H8 Azulene rC:C 1.398   1.393 -0.005 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.088 -0.005 4 8
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.077 -0.005 2 5
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.089 -0.005 4 10
HBr hydrogen bromide rHBr 1.414 ±0.000 1.410 -0.004 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.199 -0.004 2 4
C4H8O2 Ethyl acetate rCC 1.508   1.504 -0.004 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.325 -0.004 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.400 -0.004 2 9
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.340 -0.004 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.095 -0.004 1 6
C4H8 cyclobutane rCH 1.093   1.090 -0.004 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.088 -0.004 4 11
BeH beryllium monohydride rBeH 1.343   1.339 -0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.967 -0.003 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.550 -0.003 1 2
SiH3Cl chlorosilane rSiH 1.475   1.472 -0.003 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.692 -0.003 1 3
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
C4H8O2 Ethyl acetate rCO 1.345   1.342 -0.003 2 3
CH3NO nitrosomethane rCH 1.092   1.089 -0.003 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.512 -0.003 5 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.097 -0.003 3 8
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
C10H8 Azulene rCH 1.084   1.081 -0.003 4 14
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.003 4 7
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.003 1 2
C10H8 Azulene rCH 1.080   1.077 -0.003 9 17
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.087 -0.002 1 4
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.094 -0.002 1 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.071 -0.002 5 8
H2 Hydrogen diatomic rHH 0.741   0.740 -0.002 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.509 -0.002 1 2
GeH germylidene rGeH 1.588   1.587 -0.001 1 2
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
OH- hydroxide anion rOH 0.964   0.963 -0.001 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.076 -0.001 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.257 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.091 -0.001 1 3
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
CH3CCH propyne rCH 1.060   1.059 -0.001 3 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 -0.001 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.504 0.000 1 2
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.081 0.000 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.510 0.000 2 3
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.087 0.001 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.090 0.001 4 10
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.001 1 2
C10H8 Azulene rCH 1.081   1.083 0.001 1 11
C10H8 Azulene rCH 1.083   1.084 0.001 5 15
C2H3 vinyl rCH 1.085   1.087 0.002 2 4
MgH magnesium monohydride rMgH 1.730   1.731 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
SiH2F2 difluorosilane rSiH 1.462   1.463 0.002 1 4
PO Phosphorus monoxide rP=O 1.476   1.478 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.080 0.002 3 8
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.462 0.002 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.649 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.409 0.002 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.676 0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
SiH Silylidyne rSiH 1.520   1.523 0.003 1 2
HS Mercapto radical rSH 1.341   1.344 0.003 1 2
C3O2 Carbon suboxide rC=O 1.146   1.150 0.004 2 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.016 0.004 1 2
HS- mercapto anion rSH 1.343   1.348 0.004 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.713 0.004 1 3
PH phosphorus monohydride rPH 1.422   1.427 0.004 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.670 0.005 1 2
B2 Boron diatomic rBB 1.590   1.597 0.007 1 2
C10H8 naphthalene rC:C 1.410   1.417 0.007 2 3
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.470 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.432 0.008 1 2
C10H8 Azulene rC:C 1.377   1.387 0.010 5 7
P2 Phosphorus diatomic rP#P 1.893   1.903 0.010 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.746 0.010 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.275 0.011 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.779 0.012 1 4
C10H8 Azulene rC:C 1.484   1.497 0.013 7 8
CH3Br methyl bromide rCBr 1.934 ±0.000 1.947 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.751 0.015 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.712 0.015 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.793 0.016 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.513 0.016 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.613 0.017 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.148 0.018 1 2
LiOH lithium hydroxide rLiO 1.582   1.599 0.018 1 2
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.665 0.019 1 2
As4 Arsenic tetramer rAsAs 2.435   2.454 0.019 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.779 0.020 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.733 0.020 1 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.116 0.021 1 2
SO Sulfur monoxide rS=O 1.481   1.503 0.022 1 2
C5H8O Cyclopentanone rCC 1.504   1.526 0.022 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.073 0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.567 0.022 1 4
PF2 Phosphorus difluoride rPF 1.579   1.602 0.023 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.949 0.023 1 2
SF Monosulfur monofluoride rSF 1.599   1.623 0.024 1 2
SiF silicon monofluoride rSiF 1.604   1.628 0.024 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.057 0.024 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.565 0.026 1 5
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.655 0.027 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.087 0.028 1 3
AlC Aluminum carbide rC=Al 1.955   1.984 0.029 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.324 0.029 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.461 0.030 1 2
S2 Sulfur diatomic rS=S 1.889   1.922 0.033 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.749 0.035 1 3
LiO lithium oxide rLiO 1.688   1.723 0.035 1 2
BrO Bromine monoxide rOBr 1.718   1.755 0.038 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.602 0.038 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.059 0.039 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.400 0.039 1 2
PS phosphorus sulfide rP=S 1.900   1.940 0.040 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.570 0.040 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.644 0.041 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.213 0.043 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.056 0.043 1 2
Br2 Bromine diatomic rBrBr 2.281   2.327 0.046 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.182 0.046 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.938 0.047 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.037 0.049 1 2
SCl sulfur monochloride rSCl 1.975   2.025 0.050 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.661 0.050 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.512 0.064 5 6
KH Potassium hydride rKH 2.243 ±0.001 2.362 0.119 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.489 0.188 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.798 0.204 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.272 0.232 1 3
C4H10O Methyl propyl ether rCH 1.099   1.405 0.306 1 2
CaO Calcium monoxide rOCa 1.822   2.178 0.356 1 2
227 molecules.