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 CCSD(T)=FULL/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.996 -0.082 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.301 -0.019 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.275 -0.017 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.580 -0.016 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.618 -0.014 1 2
HS+ sulfur monohydride cation rSH 1.374   1.361 -0.013 1 2
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.462 -0.013 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.013 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.597 -0.012 1 2
B2H6 Diborane rBH 1.320   1.309 -0.011 1 3
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.641 -0.010 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.646 -0.010 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.690 -0.010 1 2
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
HOI Hypoiodous acid rOI 1.994 ±0.000 1.985 -0.010 1 2
As4 Arsenic tetramer rAsAs 2.435   2.425 -0.010 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
CI4 tetraiodomethane rCI 2.157 ±0.010 2.148 -0.009 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.082 -0.009 1 3
CH3I methyl iodide rCI 2.136 ±0.002 2.127 -0.009 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.517 -0.008 1 3
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.337 -0.007 2 3
CH2CO Ketene rCH 1.083   1.076 -0.007 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.084 -0.007 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.528 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
ICN Cyanogen iodide rCI 1.992 ±0.000 1.986 -0.006 1 2
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.427 -0.005 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.937 -0.005 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.531 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.088 -0.005 4 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
SiH3F monofluorosilane rSiH 1.476   1.472 -0.004 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.090 -0.004 4 10
HOI Hypoiodous acid rOH 0.967 ±0.008 0.963 -0.004 1 3
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.445 -0.004 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.311 -0.004 1 2
TeO Tellurium monoxide rO=Te 1.825   1.821 -0.004 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.773 -0.004 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.418 -0.003 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.271 -0.003 1 2
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
H2Se Hydrogen selenide rSeH 1.460   1.457 -0.003 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.151 -0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
HNO3 Nitric acid rNO 1.406   1.403 -0.003 1 2
OCSe Carbonyl selenide rC=O 1.159   1.156 -0.003 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.644 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
CH3I methyl iodide rCH 1.084 ±0.003 1.082 -0.002 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.412 -0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
IF Iodine monofluoride rFI 1.910   1.908 -0.001 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.735 -0.001 1 2
C2H5I Ethyl iodide rHC 1.093   1.092 -0.001 2 6
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
LiOH lithium hydroxide rLiO 1.582   1.581 -0.001 1 2
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.091 -0.001 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.080 0.000 1 2
PH phosphorus monohydride rPH 1.422   1.422 0.000 1 2
CF Fluoromethylidyne rCF 1.276   1.276 0.000 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 0.000 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.000 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.000 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.001 1 2
NO+ nitric oxide cation rN=O 1.066   1.066 0.001 1 2
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.158 0.001 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.926 0.001 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
SiH Silylidyne rSiH 1.520   1.522 0.002 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.699 0.002 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.002 1 3
MgH magnesium monohydride rMgH 1.730   1.731 0.002 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.555 0.002 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.462 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
SiH2F2 difluorosilane rSiH 1.462   1.464 0.002 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.002 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.540 0.003 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.610 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.003 1 2
SF Monosulfur monofluoride rSF 1.599   1.602 0.003 1 2
SiH3F monofluorosilane rSiF 1.595   1.597 0.003 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.164 0.003 2 3
F2 Fluorine diatomic rFF 1.412   1.415 0.003 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.937 0.003 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.643 0.003 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.771 0.004 1 4
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
PF2 Phosphorus difluoride rPF 1.579   1.583 0.004 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.354 0.004 1 4
H2CS Thioformaldehyde rC=S 1.611   1.615 0.004 1 2
GeH germylidene rGeH 1.588   1.592 0.004 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.757 0.004 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.055 0.004 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.004 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.549 0.004 1 4
BO boron monoxide rB=O 1.205   1.209 0.005 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.940 0.005 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.516 0.005 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.764 0.005 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.861 0.006 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.701 0.006 1 3
ICl Iodine monochloride rClI 2.321 ±0.000 2.327 0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.007 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.636 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
GeF Germanium monofluoride rFGe 1.745   1.753 0.008 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.982 0.008 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.069 0.008 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.598 0.008 1 2
SSO Disulfur monoxide rS=O 1.456   1.464 0.008 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.663 0.008 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.572 0.008 1 2
PN Phosphorus mononitride rP#N 1.491   1.499 0.008 1 2
SO Sulfur monoxide rS=O 1.481   1.489 0.008 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.029 0.009 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.440 0.009 1 2
BrO Bromine monoxide rOBr 1.718   1.726 0.009 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.740 0.009 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.539 0.009 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.433 0.009 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.519 0.010 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.878 0.010 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.686 0.010 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.174 0.011 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.525 0.011 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.364 0.011 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.079 0.012 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.941 0.012 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.178 0.012 1 2
SSO Disulfur monoxide rS=S 1.884   1.896 0.012 2 3
IBr Iodine monobromide rBrI 2.469 ±0.000 2.481 0.012 1 2
S2 Sulfur diatomic rS=S 1.889   1.902 0.013 1 2
GeO Germanium monoxide rOGe 1.625   1.637 0.013 1 2
I2 Iodine diatomic rII 2.665   2.678 0.013 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.080 0.014 1 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.109 0.014 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.406 0.014 1 2
Br2 Bromine diatomic rBrBr 2.281   2.296 0.015 1 2
PS phosphorus sulfide rP=S 1.900   1.916 0.016 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.152 0.016 1 2
C3O2 Carbon suboxide rC=O 1.146   1.163 0.017 2 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.189 0.018 1 2
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.269 0.026 1 2
NaLi lithium sodium rLiNa 2.889   2.925 0.036 1 2
CaO Calcium monoxide rOCa 1.822   1.916 0.094 1 2
174 molecules.