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Average Bond Length Differences by Model Chemistry

Calculated at MP3=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.104 -0.426 5 13
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.422 -0.045 1 2
CN Cyano radical rC#N 1.172   1.142 -0.030 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.098 -0.028 3 7
C2H Ethynyl radical rC#C 1.217   1.193 -0.023 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.906 -0.020 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.311 -0.018 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.097 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.017 1 2
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.759 -0.016 1 2
O2+ diatomic oxygen cation rOO 1.116   1.102 -0.015 1 2
HO2 Hydroperoxy radical rOO 1.331   1.317 -0.014 1 2
FO Oxygen monofluoride rFO 1.354   1.342 -0.013 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.106 -0.011 1 5
O2 Oxygen diatomic rO=O 1.208   1.198 -0.010 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.406 -0.009 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.097 -0.008 1 7
OCSe Carbonyl selenide rC=O 1.159   1.151 -0.008 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.312 -0.008 1 2
BN boron nitride rB=N 1.325   1.318 -0.007 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.967 -0.006 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.259 -0.006 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.470 -0.005 1 2
NO+ nitric oxide cation rN=O 1.066   1.061 -0.005 1 2
GeO Germanium monoxide rOGe 1.625   1.619 -0.005 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.287 -0.005 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
C5H6 Propellane rCC 1.596 ±0.005 1.592 -0.004 2 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.603 -0.004 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.476 -0.004 1 2
N3 azide radical rNN 1.181   1.178 -0.003 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.354 -0.003 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.367 -0.003 1 5
BO boron monoxide rB=O 1.205   1.202 -0.003 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.177 -0.003 1 3
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
C10H8 Azulene rC:C 1.414   1.413 -0.002 7 9
HeH+ Helium hydride cation rHHe 0.790   0.789 -0.001 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.420 -0.001 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.651 -0.001 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.028 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 0.000 1 2
HS+ sulfur monohydride cation rSH 1.374   1.374 0.000 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.525 0.000 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.204 0.001 2 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
HO2 Hydroperoxy radical rOH 0.971   0.971 0.001 1 3
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.278 0.002 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.450 0.002 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.130 0.002 1 2
B2H6 Diborane rBH 1.200   1.202 0.002 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.676 0.003 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.698 0.003 1 3
CH3CH2CHO Propanal rCH 1.115   1.118 0.003 3 10
C4H8O2 Ethyl acetate rCO 1.345   1.349 0.004 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.411 0.004 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.262 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.519 0.004 5 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.095 0.004 3 9
MgH magnesium monohydride rMgH 1.730   1.734 0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.096 0.004 2 7
CaO Calcium monoxide rOCa 1.822   1.827 0.005 1 2
CH3CHO Acetaldehyde rCH 1.114   1.119 0.005 1 4
CH3CCH propyne rCH 1.096   1.101 0.005 1 5
F2 Fluorine diatomic rFF 1.412   1.417 0.005 1 2
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.419 0.005 1 2
PO Phosphorus monoxide rP=O 1.476   1.481 0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.349 0.005 2 3
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
CH2CO Ketene rCH 1.083   1.088 0.006 1 4
CH3CH2CHO Propanal rCC 1.509   1.515 0.006 2 3
CH3NO nitrosomethane rCH 1.094   1.101 0.007 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.654 0.007 1 2
CH2 Methylene rCH 1.085   1.092 0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.105 0.007 1 2
C10H8 Azulene rC:C 1.398   1.405 0.007 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.109 0.007 1 6
SiH3Cl chlorosilane rSiH 1.475   1.482 0.007 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.518 0.007 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.007 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.518 0.008 2 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.337 0.008 1 2
GeH germylidene rGeH 1.588   1.596 0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.101 0.008 4 8
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.561 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.413 0.008 2 9
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.102 0.008 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.091 0.009 2 5
C3H8 Propane rCH 1.096   1.105 0.009 1 4
H2CS Thioformaldehyde rC=S 1.611   1.620 0.009 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.186 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
C4H8 cyclobutane rCH 1.093   1.102 0.009 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.943 0.009 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.009 1 2
SiC silicon monocarbide rCSi 1.722   1.731 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.101 0.009 4 11
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.109 0.010 1 6
CH3NO nitrosomethane rCH 1.092   1.102 0.010 1 5
C10H8 Azulene rCH 1.084   1.094 0.010 4 14
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.507 0.010 1 2
C10H8 Azulene rCH 1.080   1.089 0.010 9 17
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.095 0.010 1 2
BeH beryllium monohydride rBeH 1.343   1.353 0.010 1 2
B2H6 Diborane rBH 1.320   1.330 0.010 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.110 0.010 3 8
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.023 0.011 1 2
SiH2F2 difluorosilane rSiH 1.462   1.472 0.011 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.747 0.011 1 2
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.108 0.012 1 5
SiH+ silicon monohydride cation rSiH 1.504   1.516 0.012 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.087 0.012 2 6
C5H8 Ethenylcyclopropane rCC 1.475   1.487 0.012 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.087 0.012 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.085 0.012 5 8
HS Mercapto radical rSH 1.341   1.353 0.012 1 2
LiOH lithium hydroxide rLiO 1.582   1.594 0.013 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.102 0.013 4 10
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.722 0.013 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.105 0.013 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.780 0.013 1 4
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
C3O2 Carbon suboxide rC=O 1.146   1.159 0.013 2 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.790 0.013 1 4
C10H8 Azulene rCH 1.083   1.096 0.013 5 15
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.266 0.013 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.100 0.014 1 5
C10H8 Azulene rCH 1.081   1.095 0.014 1 11
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.102 0.014 4 6
SeO Selenium monoxide rSeO 1.639 ±0.001 1.654 0.014 1 2
C3H4 cyclopropene rCH 1.072   1.086 0.014 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.014 1 3
CH3CCH propyne rCH 1.060   1.074 0.014 3 4
SiH Silylidyne rSiH 1.520   1.535 0.015 1 2
PH phosphorus monohydride rPH 1.422   1.437 0.015 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.092 0.015 1 3
C2H3 vinyl rCH 1.085   1.100 0.015 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.093 0.015 3 8
OH- hydroxide anion rOH 0.964   0.980 0.016 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.016 1 3
H2 Hydrogen diatomic rHH 0.741   0.758 0.016 1 2
HS- mercapto anion rSH 1.343   1.360 0.017 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.441 0.017 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.510 0.017 2 3
NH2CONH2 Urea rNH 0.998   1.015 0.017 4 8
P2 Phosphorus diatomic rP#P 1.893   1.912 0.018 1 2
C10H8 naphthalene rC:C 1.410   1.428 0.018 2 3
BH Boron monohydride rBH 1.232   1.251 0.019 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.482 0.020 1 2
C10H8 Azulene rC:C 1.484   1.505 0.021 7 8
CaC Calcium monocarbide rC#Ca 2.302   2.323 0.022 1 2
C10H8 Azulene rC:C 1.377   1.399 0.022 5 7
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.736 0.023 1 4
As4 Arsenic tetramer rAsAs 2.435   2.459 0.024 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.524 0.027 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.028 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.674 0.028 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
LiO lithium oxide rLiO 1.688   1.718 0.030 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.696 0.031 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.728 0.031 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.127 0.031 1 2
C5H8O Cyclopentanone rCC 1.504   1.536 0.032 2 3
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.085 0.034 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.630 0.034 1 3
SO Sulfur monoxide rS=O 1.481   1.516 0.035 1 2
C3O2 Carbon suboxide rC=C 1.251   1.287 0.036 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.070 0.037 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.468 0.037 1 2
S2 Sulfur diatomic rS=S 1.889   1.927 0.038 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.399 0.038 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.800 0.041 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.101 0.042 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.572 0.042 1 2
SF Monosulfur monofluoride rSF 1.599   1.643 0.044 1 2
PS phosphorus sulfide rP=S 1.900   1.945 0.045 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.176 0.046 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.760 0.046 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.341 0.046 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.592 0.047 1 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.676 0.048 1 2
Br2 Bromine diatomic rBrBr 2.281   2.329 0.048 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.588 0.049 1 5
PF2 Phosphorus difluoride rPF 1.579   1.628 0.049 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.941 0.050 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.062 0.050 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.186 0.050 1 2
AlC Aluminum carbide rC=Al 1.955   2.005 0.050 1 2
SCl sulfur monochloride rSCl 1.975   2.029 0.053 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.042 0.054 1 2
SiF silicon monofluoride rSiF 1.604   1.659 0.055 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.133 0.056 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.227 0.056 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.650 0.056 1 2
BrO Bromine monoxide rOBr 1.718   1.775 0.058 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.079 0.058 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.670 0.059 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.671 0.068 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.519 0.071 5 6
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.306 0.266 1 3
C4H10O Methyl propyl ether rCH 1.099   1.406 0.307 1 2
225 molecules.