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Average Bond Length Differences by Model Chemistry

Calculated at MP4=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.105 -0.425 5 13
ScH Scandium monohydride rScH 1.775 ±0.000 1.723 -0.052 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.100 -0.026 3 7
NH3BF3 Amminetrifluoroboron rBN 1.673   1.653 -0.020 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.247 -0.017 1 2
C2H Ethynyl radical rC#C 1.217   1.200 -0.016 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.582 -0.013 1 2
LiOH lithium hydroxide rOH 0.969   0.957 -0.012 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.108 -0.009 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.108 -0.007 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.147 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.786 -0.004 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.477 -0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.096 -0.003 1 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.318 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
HSe Selenium monohydride rSeH 1.475 ±0.010 1.475 0.000 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.028 0.000 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.974 0.001 1 2
FO Oxygen monofluoride rFO 1.354   1.355 0.001 1 2
B2H6 Diborane rBH 1.200   1.201 0.001 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.330 0.001 1 4
CH2NH Methanimine rCH 1.103   1.105 0.002 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
LiO lithium oxide rLiO 1.688   1.692 0.004 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.425 0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.085 0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
HS+ sulfur monohydride cation rSH 1.374   1.380 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.097 0.006 3 9
CH3CH2CHO Propanal rCH 1.115   1.121 0.006 3 10
HBr+ hydrogen bromide cation rHBr 1.448   1.454 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.098 0.006 2 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 3
CH3CHO Acetaldehyde rCH 1.114   1.120 0.006 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.538 0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.109 0.007 1 6
CH3CH2CHO Propanal rCH 1.096   1.103 0.007 1 5
CH2 Methylene rCH 1.085   1.092 0.007 1 2
HO2 Hydroperoxy radical rOO 1.331   1.338 0.007 1 2
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.478 0.007 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.126 0.007 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.098 0.008 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.744 0.008 1 2
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
CH2CO Ketene rCH 1.083   1.090 0.008 1 4
HO2 Hydroperoxy radical rOH 0.971   0.979 0.008 1 3
SiH3Cl chlorosilane rSiH 1.475   1.483 0.008 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.925 0.008 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.488 0.008 1 2
CH3NO nitrosomethane rCH 1.094   1.103 0.009 1 4
OH Hydroxyl radical rOH 0.970   0.978 0.009 1 2
H2O Water rOH 0.958 ±0.000 0.966 0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.102 0.009 4 8
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.009 1 2
H2Se Hydrogen selenide rSeH 1.460   1.469 0.009 1 2
GeH germylidene rGeH 1.588   1.598 0.010 1 2
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.104 0.010 4 10
BN boron nitride rB=N 1.325   1.335 0.010 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.336 0.010 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.092 0.010 2 5
SiC silicon monocarbide rCSi 1.722   1.732 0.010 1 2
CH3CH2CHO Propanal rCC 1.523   1.533 0.010 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.354 0.010 2 3
CHONH2 formamide rNH 1.001   1.011 0.010 3 6
BeH beryllium monohydride rBeH 1.343   1.353 0.010 1 2
C3H8 Propane rCH 1.096   1.106 0.010 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.110 0.011 1 6
C3H6 Cyclopropane rCH 1.083   1.094 0.011 1 4
C4H8 cyclobutane rCH 1.093   1.104 0.011 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.103 0.011 4 11
C5H8 Ethenylcyclopropane rCC 1.475   1.486 0.011 1 2
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.096 0.011 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.111 0.011 3 8
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.522 0.012 2 3
CH3NO nitrosomethane rCH 1.092   1.104 0.012 1 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.108 0.012 1 5
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
C5H6 Propellane rCC 1.525 ±0.002 1.538 0.013 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.523 0.013 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.428 0.013 1 2
CHONH2 formamide rNH 1.001   1.014 0.013 3 5
MgH magnesium monohydride rMgH 1.730   1.743 0.013 1 2
HOBr Hypobromous acid rOH 0.961   0.974 0.013 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.105 0.013 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.088 0.013 2 6
SiH2F2 difluorosilane rSiH 1.462   1.475 0.013 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.089 0.014 4 7
N3 azide radical rNN 1.181   1.195 0.014 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.087 0.014 5 8
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
LiOH lithium hydroxide rLiO 1.582   1.596 0.014 1 2
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
C2H2 Acetylene rCH 1.063   1.077 0.014 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.474 0.014 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.901 0.015 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.329 0.015 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.101 0.015 1 5
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.104 0.015 4 10
CH3Br methyl bromide rCH 1.082 ±0.001 1.098 0.015 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.015 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.016 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.092 0.016 1 3
CH3CCH propyne rCH 1.060   1.076 0.016 3 4
SiH+ silicon monohydride cation rSiH 1.504   1.520 0.016 1 2
C3H4 cyclopropene rCH 1.072   1.088 0.016 2 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.197 0.017 1 3
HS Mercapto radical rSH 1.341   1.357 0.017 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.105 0.017 4 6
C3H3NO Oxazole rCO 1.370 ±0.002 1.386 0.017 1 5
C2H3 vinyl rCH 1.085   1.102 0.017 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.095 0.017 3 8
LiF lithium fluoride rLiF 1.564 ±0.000 1.581 0.017 1 2
HS- mercapto anion rSH 1.343   1.361 0.017 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.375 0.018 1 2
BH Boron monohydride rBH 1.232   1.251 0.019 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.348 0.019 1 2
NH2CONH2 Urea rNH 0.998   1.017 0.019 4 8
H2 Hydrogen diatomic rHH 0.741   0.760 0.019 1 2
PH phosphorus monohydride rPH 1.422   1.442 0.019 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.273 0.020 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.946 0.021 1 4
BO boron monoxide rB=O 1.205   1.226 0.022 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.731 0.022 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.669 0.022 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
C3H6 Cyclopropane rCC 1.501   1.524 0.023 1 2
O2 Oxygen diatomic rO=O 1.208   1.231 0.023 1 2
CH2CO Ketene rC=O 1.162   1.186 0.024 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.248 0.024 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.432 0.025 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.952 0.026 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.793 0.026 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.048 0.028 1 2
H2CS Thioformaldehyde rC=S 1.611   1.639 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.098 0.029 1 2
OCSe Carbonyl selenide rC=O 1.159   1.188 0.029 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.157 0.029 1 2
C2H2 Acetylene rC#C 1.203   1.232 0.029 1 2
C2H Ethynyl radical rCH 1.047   1.076 0.030 1 3
HCCl Chloromethylene rCCl 1.696 ±0.003 1.727 0.031 1 2
N2 Nitrogen diatomic rN#N 1.098   1.129 0.031 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.628 0.032 2 5
NSe Nitrogen monoselenide rN=Se 1.652   1.684 0.032 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.209 0.032 1 2
BF3 Borane, trifluoro- rBF 1.307   1.339 0.032 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.807 0.033 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.811 0.034 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.729 0.034 1 3
HOBr Hypobromous acid rBrO 1.834   1.868 0.034 2 3
CF Fluoromethylidyne rCF 1.276   1.311 0.034 1 2
O2+ diatomic oxygen cation rOO 1.116   1.152 0.035 1 2
NO+ nitric oxide cation rN=O 1.066   1.101 0.036 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.207 0.037 1 2
F2 Fluorine diatomic rFF 1.412   1.449 0.037 1 2
BrO Bromine monoxide rOBr 1.718   1.757 0.040 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.732 0.040 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.595 0.042 1 2
B2 Boron diatomic rBB 1.590   1.632 0.042 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.802 0.043 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.684 0.044 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.311 0.044 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.711 0.045 1 2
C3O2 Carbon suboxide rC=O 1.146   1.192 0.046 2 4
C3O2 Carbon suboxide rC=C 1.251   1.297 0.046 1 2
As4 Arsenic tetramer rAsAs 2.435   2.482 0.047 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.745 0.047 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.411 0.050 1 2
Li2 Lithium diatomic rLiLi 2.673   2.724 0.051 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.787 0.051 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.550 0.053 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.103 0.053 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.086 0.053 1 4
C2 Carbon diatomic rC=C 1.243   1.296 0.054 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.066 0.054 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.585 0.055 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.770 0.056 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.152 0.056 1 2
P2 Phosphorus diatomic rP#P 1.893   1.951 0.058 1 2
S2 Sulfur diatomic rS=S 1.889   1.948 0.059 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.687 0.059 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.657 0.061 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.476 0.063 1 2
SO Sulfur monoxide rS=O 1.481   1.545 0.064 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.201 0.064 1 2
Br2 Bromine diatomic rBrBr 2.281   2.346 0.065 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.079 0.066 1 2
AlC Aluminum carbide rC=Al 1.955   2.021 0.066 1 2
SF Monosulfur monofluoride rSF 1.599   1.666 0.067 1 2
PS phosphorus sulfide rP=S 1.900   1.967 0.067 1 2
SCl sulfur monochloride rSCl 1.975   2.043 0.067 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.502 0.071 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.149 0.071 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.610 0.071 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.059 0.071 1 2
PF2 Phosphorus difluoride rPF 1.579   1.652 0.073 1 2
SiF silicon monofluoride rSiF 1.604   1.678 0.074 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.683 0.076 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.207 0.077 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.505 0.081 1 2
PO Phosphorus monoxide rP=O 1.476   1.559 0.083 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.677 0.092 1 3
BeO beryllium oxide rBe=O 1.331   1.426 0.095 1 2
GeO Germanium monoxide rOGe 1.625   1.732 0.107 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.577 0.110 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.824 0.111 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.744 0.141 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.310 0.270 1 3
C4H10O Methyl propyl ether rCH 1.099   1.428 0.329 1 2
216 molecules.