return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths

Average Bond Length Differences by Model Chemistry

Calculated at MP4=FULL/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.100 -0.430 5 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.718 -0.056 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.894 -0.032 1 2
LiOH lithium hydroxide rLiO 1.582   1.550 -0.032 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.096 -0.030 3 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.537 -0.026 1 2
C2H Ethynyl radical rC#C 1.217   1.195 -0.021 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.102 -0.015 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.095 -0.010 1 7
NO Nitric oxide rN=O 1.154 ±0.000 1.144 -0.010 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.090 -0.009 1 6
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.539 -0.007 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.770 -0.006 1 2
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
CH2NH Methanimine rCH 1.103   1.100 -0.003 1 3
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
CH2PH Phosphaethene rCH 1.090 ±0.015 1.089 -0.001 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.089 -0.001 1 4
CH2 Methylene rCH 1.085   1.084 -0.001 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.736 0.000 1 2
CH3NO nitrosomethane rCH 1.094   1.095 0.001 1 4
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.086 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CH2CO Ketene rCH 1.083   1.085 0.003 1 4
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.094 0.003 2 5
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.004 2 6
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.004 4 7
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.098 0.004 4 10
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
C4H8 cyclobutane rCH 1.093   1.098 0.005 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.334 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.098 0.005 4 8
C3H8 Propane rCH 1.096   1.101 0.005 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.097 0.005 4 11
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.105 0.005 3 8
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.104 0.005 1 6
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
CH3NO nitrosomethane rCH 1.092   1.097 0.005 1 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.079 0.005 5 8
LiO lithium oxide rLiO 1.688   1.694 0.005 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.006 1 3
H2 Hydrogen diatomic rHH 0.741   0.748 0.006 1 2
C10H8 Azulene rC:C 1.414   1.422 0.008 7 9
CH3CCH propyne rCH 1.060   1.068 0.008 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.100 0.008 1 3
C2H5I Ethyl iodide rHC 1.093   1.101 0.008 2 6
C10H8 Azulene rCH 1.080   1.088 0.008 9 17
NH4+ ammonium cation rHN 1.029 ±0.000 1.038 0.009 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.027 0.009 2 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.091 0.009 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.101 0.009 3 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
C10H8 Azulene rCH 1.084   1.094 0.010 4 14
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.099 0.010 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.098 0.010 4 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.096 0.010 1 5
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
C2H3 vinyl rCH 1.085   1.096 0.011 2 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.747 0.011 1 2
LiOH lithium hydroxide rOH 0.969   0.981 0.012 1 3
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.131 0.012 1 3
CHONH2 formamide rNH 1.001   1.014 0.013 3 6
C10H8 Azulene rC:C 1.398   1.411 0.013 1 3
C10H8 Azulene rCH 1.081   1.095 0.014 1 11
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
CHONH2 formamide rNH 1.001   1.016 0.015 3 5
C10H8 Azulene rCH 1.083   1.097 0.015 5 15
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.682 0.017 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.492 0.017 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.270 0.017 1 2
NH2CONH2 Urea rNH 0.998   1.015 0.017 4 8
BN boron nitride rB=N 1.325   1.344 0.019 1 2
C2H2 Acetylene rC#C 1.203   1.222 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.243 0.019 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.424 0.020 2 9
C4H8O2 Ethyl acetate rCC 1.508   1.528 0.020 1 2
SiH3Cl chlorosilane rSiH 1.475   1.497 0.022 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.537 0.022 5 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.343 0.022 1 2
C10H8 Azulene rC:C 1.377   1.401 0.024 5 7
HS+ sulfur monohydride cation rSH 1.374   1.398 0.024 1 2
CH3CH2CHO Propanal rCC 1.509   1.533 0.024 2 3
CH3CH2CH2CH3 Butane rCC 1.531   1.555 0.024 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.090 0.024 1 4
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
SiH2F2 difluorosilane rSiH 1.462   1.486 0.025 1 4
BH Boron monohydride rBH 1.232   1.258 0.026 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.352 0.026 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.506 0.026 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.536 0.026 2 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.486 0.026 1 2
FO Oxygen monofluoride rFO 1.354   1.381 0.027 1 2
CH3CH2CHO Propanal rCC 1.523   1.550 0.027 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.702 0.029 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.191 0.030 2 3
C3O2 Carbon suboxide rC=C 1.251   1.282 0.031 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.360 0.031 1 4
BeH beryllium monohydride rBeH 1.343   1.374 0.032 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.507 0.032 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.504 0.033 1 2
HO2 Hydroperoxy radical rOH 0.971   1.004 0.033 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.377 0.033 2 3
B2 Boron diatomic rBB 1.590   1.625 0.035 1 2
H2O Water rOH 0.958 ±0.000 0.993 0.035 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.009 0.036 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.214 0.037 1 2
C3H6 Cyclopropane rCC 1.501   1.538 0.037 1 2
N3 azide radical rNN 1.181   1.220 0.039 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.536 0.039 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.550 0.039 1 2
H2Se Hydrogen selenide rSeH 1.460   1.500 0.040 1 2
BF3 Borane, trifluoro- rBF 1.307   1.348 0.041 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.244 0.041 2 4
HBr+ hydrogen bromide cation rHBr 1.448   1.490 0.041 1 2
BO boron monoxide rB=O 1.205   1.247 0.043 1 2
N2 Nitrogen diatomic rN#N 1.098   1.140 0.043 1 2
C2 Carbon diatomic rC=C 1.243   1.286 0.043 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.358 0.043 1 2
OH Hydroxyl radical rOH 0.970   1.013 0.043 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.336 0.044 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.236 0.044 2 4
PH phosphorus monohydride rPH 1.422   1.467 0.044 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.549 0.045 1 2
HOBr Hypobromous acid rOH 0.961   1.006 0.045 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.962 0.045 1 2
HS Mercapto radical rSH 1.341   1.387 0.046 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.321 0.047 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.462 0.047 1 2
CH2CO Ketene rC=O 1.162   1.210 0.048 2 3
GeH germylidene rGeH 1.588   1.637 0.049 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.758 0.049 1 3
SiH Silylidyne rSiH 1.520   1.571 0.051 1 2
C10H8 Azulene rC:C 1.484   1.536 0.052 7 8
C5H6 Propellane rCC 1.525 ±0.002 1.578 0.053 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.475 0.054 1 2
OCSe Carbonyl selenide rC=O 1.159   1.213 0.054 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.322 0.055 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.471 0.056 1 2
HS- mercapto anion rSH 1.343   1.399 0.056 1 2
MgH magnesium monohydride rMgH 1.730   1.787 0.058 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.403 0.058 2 3
C5H8O Cyclopentanone rCC 1.504   1.563 0.059 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.187 0.059 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.755 0.060 1 3
SiF silicon monofluoride rSiF 1.604   1.667 0.063 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.433 0.064 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.759 0.067 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.474 0.067 2 3
CF Fluoromethylidyne rCF 1.276   1.344 0.068 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.063 0.071 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.666 0.071 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.959 0.073 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.245 0.075 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.432 0.075 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.714 0.075 1 2
SiC silicon monocarbide rCSi 1.722   1.797 0.075 1 2
C3O2 Carbon suboxide rC=O 1.146   1.221 0.075 2 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.436 0.076 1 2
Li2 Lithium diatomic rLiLi 2.673   2.750 0.077 1 2
H2CS Thioformaldehyde rC=S 1.611   1.688 0.077 1 2
F2 Fluorine diatomic rFF 1.412   1.489 0.077 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.021 0.079 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.729 0.083 1 2
PF2 Phosphorus difluoride rPF 1.579   1.662 0.083 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.009 0.084 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.638 0.085 1 2
HO2 Hydroperoxy radical rOO 1.331   1.418 0.087 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.022 0.088 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.480 0.088 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.169 0.089 1 2
AlC Aluminum carbide rC=Al 1.955   2.044 0.089 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.537 0.089 5 6
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.270 0.090 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.851 0.092 1 2
BrO Bromine monoxide rOBr 1.718   1.814 0.097 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.696 0.100 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.122 0.101 1 2
HOBr Hypobromous acid rBrO 1.834   1.936 0.102 2 3
CI4 tetraiodomethane rCI 2.157 ±0.010 2.259 0.102 1 2
OH- hydroxide anion rOH 0.964   1.066 0.102 1 2
SF Monosulfur monofluoride rSF 1.599   1.706 0.107 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.762 0.110 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.984 0.116 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.775 0.120 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.727 0.120 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.620 0.123 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.388 0.123 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.593 0.126 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.672 0.127 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.895 0.128 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.909 0.132 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.672 0.133 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.733 0.137 2 5
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.553 0.140 1 2
SO Sulfur monoxide rS=O 1.481   1.629 0.148 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.679 0.149 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.779 0.150 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.737 0.151 1 3
O2 Oxygen diatomic rO=O 1.208   1.362 0.154 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.402 0.160 1 2
P2 Phosphorus diatomic rP#P 1.893   2.054 0.161 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.195 0.162 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.593 0.162 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.296 0.166 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.244 0.167 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.220 0.169 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.868 0.171 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.186 0.174 1 2
CaO Calcium monoxide rOCa 1.822   2.005 0.183 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.292 0.196 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.205 0.202 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.910 0.214 1 2
SCl sulfur monochloride rSCl 1.975   2.195 0.220 1 2
As4 Arsenic tetramer rAsAs 2.435   2.662 0.227 1 2
Br2 Bromine diatomic rBrBr 2.281   2.514 0.233 1 2
S2 Sulfur diatomic rS=S 1.889   2.141 0.252 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.394 0.258 1 2
BeO beryllium oxide rBe=O 1.331   1.606 0.275 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.305 0.293 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.285 0.297 1 2
CFCl chlorofluoromethylene rCCl 1.714   2.016 0.302 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.407 0.367 1 3
C4H10O Methyl propyl ether rCH 1.099   1.471 0.372 1 2
PO Phosphorus monoxide rP=O 1.476   1.849 0.373 1 2
GeO Germanium monoxide rOGe 1.625   2.058 0.433 1 2
NO+ nitric oxide cation rN=O 1.066   1.533 0.468 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.813 0.878 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.967 0.993 1 2
242 molecules.