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 MP3/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.090 -0.440 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.980 -0.098 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.563 -0.092 1 2
CN Cyano radical rC#N 1.172   1.128 -0.044 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.302 -0.027 1 4
LiOH lithium hydroxide rOH 0.969   0.942 -0.027 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.089 -0.027 1 2
F2 Fluorine diatomic rFF 1.412   1.386 -0.026 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.583 -0.024 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.130 -0.024 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.300 -0.020 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.917 -0.018 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.275 -0.017 1 2
OCSe Carbonyl selenide rC=O 1.159   1.142 -0.017 1 2
IF Iodine monofluoride rFI 1.910   1.893 -0.016 1 2
NO+ nitric oxide cation rN=O 1.066   1.049 -0.016 1 2
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
SeO Selenium monoxide rSeO 1.639 ±0.001 1.624 -0.016 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.959 -0.015 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.958 -0.015 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.631 -0.015 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.617 -0.015 1 2
HS+ sulfur monohydride cation rSH 1.374   1.359 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
B2H6 Diborane rBH 1.200   1.186 -0.014 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.461 -0.014 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.411 -0.013 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.596 -0.013 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.685 -0.013 1 3
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
CF Fluoromethylidyne rCF 1.276   1.264 -0.012 1 2
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.542 -0.011 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.150 -0.011 2 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.452 -0.010 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.932 -0.010 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.749 -0.010 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.126 -0.010 1 2
As4 Arsenic tetramer rAsAs 2.435   2.425 -0.010 1 2
CH2CO Ketene rC=O 1.162   1.153 -0.009 2 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.335 -0.009 2 3
CI4 tetraiodomethane rCI 2.157 ±0.010 2.148 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
BO boron monoxide rB=O 1.205   1.196 -0.008 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.769 -0.008 1 4
CH2CO Ketene rCH 1.083   1.074 -0.008 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.640 -0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.091 -0.007 2 6
H2CS Thioformaldehyde rC=S 1.611   1.604 -0.007 1 2
CH3CH2SH ethanethiol rCH 1.095   1.088 -0.007 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.539 -0.006 1 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.622 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
NO- nitric oxide anion rN=O 1.258 ±0.010 1.252 -0.006 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.689 -0.006 1 3
ICN Cyanogen iodide rCI 1.992 ±0.000 1.986 -0.006 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.416 -0.006 1 2
PF2 Phosphorus difluoride rPF 1.579   1.574 -0.006 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.079 -0.006 1 2
C3H8 Propane rCH 1.096   1.090 -0.006 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.089 -0.005 4 10
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.076 -0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.531 -0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.248 -0.005 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.310 -0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.220 -0.004 1 2
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
CH3CH2SH ethanethiol rCH 1.090   1.086 -0.004 2 7
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
H2O Water rOH 0.958 ±0.000 0.954 -0.004 1 2
CH3CH2SH ethanethiol rCH 1.092   1.088 -0.004 1 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.325 -0.004 1 2
OH Hydroxyl radical rOH 0.970   0.966 -0.003 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.003 1 2
H2Se Hydrogen selenide rSeH 1.460   1.457 -0.003 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.081 -0.003 1 3
HS- mercapto anion rSH 1.343   1.340 -0.003 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.922 -0.003 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.086 -0.003 1 4
C2H5I Ethyl iodide rHC 1.093   1.090 -0.003 2 6
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.090 -0.002 1 3
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.429 -0.002 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.932 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.001 1 3
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
MgH magnesium monohydride rMgH 1.730   1.729 0.000 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.000 1 3
CH3CCH propyne rCH 1.060   1.060 0.000 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.089 0.001 4 6
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.461 0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.768 0.001 1 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.060 0.001 1 3
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.737 0.001 1 2
SiH2F2 difluorosilane rSiH 1.462   1.463 0.002 1 4
ICl Iodine monochloride rClI 2.321 ±0.000 2.323 0.002 1 2
LiOH lithium hydroxide rLiO 1.582   1.584 0.003 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.712 0.003 1 3
C3O2 Carbon suboxide rC=O 1.146   1.149 0.003 2 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.100 0.004 1 2
S2 Sulfur diatomic rS=S 1.889   1.894 0.005 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.006 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.898 0.006 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.476 0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.573 0.009 1 2
I2 Iodine diatomic rII 2.665   2.675 0.010 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.146 0.010 1 2
Br2 Bromine diatomic rBrBr 2.281   2.291 0.010 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.078 0.012 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.623 0.012 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.036 0.015 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.312 0.017 1 2
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.415 0.023 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.195 0.025 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.894 0.026 1 2
CaO Calcium monoxide rOCa 1.822   1.865 0.043 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.355 0.054 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.319 0.077 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.672 0.078 1 2
C4H10O Methyl propyl ether rCH 1.099   1.404 0.305 1 2
134 molecules.