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/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.002 -0.075 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.301 -0.020 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.275 -0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.098 -0.017 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.616 -0.016 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.460 -0.015 1 2
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
HS+ sulfur monohydride cation rSH 1.374   1.360 -0.014 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.595 -0.014 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.141 -0.013 1 2
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
B2H6 Diborane rBH 1.320   1.308 -0.012 1 3
CH3I methyl iodide rCI 2.136 ±0.002 2.125 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
As4 Arsenic tetramer rAsAs 2.435   2.425 -0.010 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.982 -0.010 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.336 -0.008 2 3
CH3CH2CHO Propanal rCH 1.115   1.107 -0.008 3 10
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH2CO Ketene rCH 1.083   1.076 -0.007 1 4
CI4 tetraiodomethane rCI 2.157 ±0.010 2.151 -0.006 1 2
CH3CH2SH ethanethiol rCH 1.095   1.089 -0.006 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.006 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.455 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.088 -0.005 4 8
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.310 -0.005 1 2
MgH magnesium monohydride rMgH 1.730   1.725 -0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.090 -0.004 4 10
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.417 -0.004 1 2
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.003 1 2
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.078 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.092   1.089 -0.003 1 5
CH3CH2SH ethanethiol rCH 1.090   1.088 -0.002 2 7
HS- mercapto anion rSH 1.343   1.341 -0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.775 -0.002 1 4
CH3I methyl iodide rCH 1.084 ±0.003 1.082 -0.002 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.941 -0.001 1 2
C2H5I Ethyl iodide rHC 1.093   1.092 -0.001 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.091 -0.001 1 3
OH Hydroxyl radical rOH 0.970   0.969 0.000 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.000 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.000 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.736 0.000 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.460 0.000 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.000 1 3
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
SiH2F2 difluorosilane rSiH 1.462   1.463 0.001 1 4
LiOH lithium hydroxide rLiO 1.582   1.583 0.001 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.324 0.003 1 2
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.701 0.003 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.003 1 2
CF Fluoromethylidyne rCF 1.276   1.280 0.004 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.771 0.004 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
H2CS Thioformaldehyde rC=S 1.611   1.616 0.005 1 2
I2 Iodine diatomic rII 2.665   2.671 0.005 1 2
F2 Fluorine diatomic rFF 1.412   1.418 0.006 1 2
IF Iodine monofluoride rFI 1.910   1.916 0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.654 0.008 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.477 0.008 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.029 0.009 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.877 0.009 1 2
BO boron monoxide rB=O 1.205   1.213 0.009 1 2
PF2 Phosphorus difluoride rPF 1.579   1.588 0.009 1 2
CH2CO Ketene rC=O 1.162   1.172 0.010 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.769 0.010 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.556 0.011 1 4
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.576 0.012 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.641 0.013 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.149 0.013 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.405 0.014 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.653 0.014 1 2
OCSe Carbonyl selenide rC=O 1.159   1.173 0.014 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.175 0.014 2 3
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.081 0.015 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.447 0.016 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.111 0.016 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.569 0.016 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.712 0.017 1 3
S2 Sulfur diatomic rS=S 1.889   1.906 0.017 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.188 0.018 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.262 0.020 1 2
NO+ nitric oxide cation rN=O 1.066   1.086 0.020 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.998 0.024 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.963 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
C3O2 Carbon suboxide rC=O 1.146   1.177 0.031 2 4
PS phosphorus sulfide rP=S 1.900   1.934 0.034 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.459 0.035 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.643 0.036 1 2
CaO Calcium monoxide rOCa 1.822   2.226 0.404 1 2
115 molecules.