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 MP2=FULL/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.087 -0.443 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.984 -0.094 1 2
CN Cyano radical rC#N 1.172   1.124 -0.048 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.553 -0.043 1 2
C2H2O2 Ethanedial rCH 1.132   1.099 -0.033 1 3
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.405 -0.027 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.965 -0.027 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.090 -0.027 1 5
CH3I methyl iodide rCI 2.136 ±0.002 2.109 -0.027 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.132 -0.025 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.090 -0.025 1 2
As4 Arsenic tetramer rAsAs 2.435   2.411 -0.024 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.676 -0.024 1 2
I2 Iodine diatomic rII 2.665   2.642 -0.024 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.082 -0.023 1 7
TeH Telluryl radical rHTe 1.656 ±0.000 1.633 -0.023 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.609 -0.023 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.628 -0.023 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.586 -0.023 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.452 -0.023 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.307 -0.022 1 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.298 -0.022 1 2
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
HS+ sulfur monohydride cation rSH 1.374   1.354 -0.020 1 2
B2H6 Diborane rBH 1.200   1.181 -0.019 1 5
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.516 -0.019 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.018 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.274 -0.018 1 2
CH3CH2CHO Propanal rCH 1.103   1.085 -0.018 1 6
ICl Iodine monochloride rClI 2.321 ±0.000 2.304 -0.017 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.452 -0.017 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.925 -0.017 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.140 -0.017 1 2
B2H6 Diborane rBH 1.320   1.304 -0.016 1 3
HeH+ Helium hydride cation rHHe 0.790   0.774 -0.016 1 2
CH2NH Methanimine rCH 1.103   1.087 -0.016 1 3
HOI Hypoiodous acid rOI 1.994 ±0.000 1.979 -0.015 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.510 -0.015 1 3
F2 Fluorine diatomic rFF 1.412   1.398 -0.014 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.014 1 2
CH3CH2CHO Propanal rCH 1.105   1.092 -0.013 2 8
C8H8 cubane rCH 1.097   1.084 -0.013 1 9
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.634 -0.013 1 2
CH3CH2OH Ethanol rCH 1.098   1.085 -0.013 1 6
BrO Bromine monoxide rOBr 1.718   1.705 -0.013 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.332 -0.012 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.765 -0.012 1 4
H2Se Hydrogen selenide rSeH 1.460   1.448 -0.012 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.922 -0.012 1 2
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.261 -0.011 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.914 -0.011 1 4
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.520 -0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.719 -0.011 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.698 -0.011 1 3
CH3CH2CHO Propanal rCH 1.096   1.085 -0.011 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.011 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.687 -0.010 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.526 -0.010 1 2
GeH germylidene rGeH 1.588   1.578 -0.010 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.520 -0.010 1 2
CH3CCH propyne rCH 1.096   1.086 -0.010 1 5
C4H8O2 Ethyl acetate rCC 1.508   1.498 -0.010 1 2
CH3CH2CHO Propanal rCC 1.509   1.499 -0.010 2 3
H2CSe Selenoformaldehyde rHC 1.090   1.081 -0.010 1 3
Br2 Bromine diatomic rBrBr 2.281   2.271 -0.010 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.505 -0.010 5 6
CH Methylidyne rCH 1.120   1.110 -0.009 1 2
SiH3F monofluorosilane rSiH 1.476   1.467 -0.009 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.082 -0.009 1 2
CH2CO Ketene rCH 1.083   1.073 -0.009 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.471 -0.009 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.405 -0.009 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.744 -0.009 1 2
SiH3Cl chlorosilane rSiH 1.475   1.466 -0.009 1 3
PH phosphorus monohydride rPH 1.422   1.414 -0.009 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.009 -0.009 2 6
HCl+ hydrogen chloride cation rHCl 1.315   1.306 -0.009 1 2
HS- mercapto anion rSH 1.343   1.335 -0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.089 -0.009 2 6
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.072 -0.008 1 2
CH3CH2CHO Propanal rCC 1.523   1.515 -0.008 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.085 -0.008 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.086 -0.008 4 10
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.414 -0.007 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.267 -0.007 1 2
C3H8 Propane rCH 1.096   1.089 -0.007 1 4
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.530 -0.007 1 2
C3H6 Cyclopropane rCH 1.083   1.076 -0.007 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.092 -0.007 2 6
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.760 -0.007 1 4
SiH Silylidyne rSiH 1.520   1.514 -0.007 1 2
TeO Tellurium monoxide rO=Te 1.825   1.819 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.084 -0.006 2 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.130 -0.006 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.605 -0.006 1 2
C3H4 cyclopropene rCH 1.088   1.082 -0.006 1 6
AsH3 Arsine rAsH 1.511 ±0.000 1.505 -0.006 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.086 -0.005 2 5
H2CS Thioformaldehyde rC=S 1.611   1.606 -0.005 1 2
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.077 -0.005 1 4
IF Iodine monofluoride rFI 1.910   1.905 -0.005 1 2
C2H5I Ethyl iodide rHC 1.093   1.089 -0.004 2 6
HNO3 Nitric acid rNO 1.406   1.402 -0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.456 -0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.080 -0.004 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.088 -0.004 3 6
C2H2 Acetylene rCH 1.063   1.059 -0.004 1 3
CH4 Methane rCH 1.087 ±0.001 1.083 -0.004 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.407 -0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.088 -0.004 1 3
OH Hydroxyl radical rOH 0.970   0.966 -0.003 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.692 -0.003 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.250 -0.003 1 2
CH3CHO Acetaldehyde rCH 1.086   1.083 -0.003 2 5
SiH3Cl chlorosilane rSiCl 2.051   2.048 -0.003 1 2
SiH2F2 difluorosilane rSiH 1.462   1.459 -0.003 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.075 -0.002 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.080 -0.002 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.083 -0.002 2 4
CH3CH2OH Ethanol rCH 1.088   1.086 -0.002 1 5
HOI Hypoiodous acid rOH 0.967 ±0.008 0.965 -0.002 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.091 -0.002 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.087 -0.002 1 4
CH3CCH propyne rCH 1.060   1.059 -0.001 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.087 -0.001 4 6
CH2CHF Ethene, fluoro- rCH 1.077   1.076 -0.001 2 5
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.758 -0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.266 -0.001 1 2
SF Monosulfur monofluoride rSF 1.599   1.598 -0.001 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.676 0.000 1 2
C2H3 vinyl rCH 1.085   1.085 0.000 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.084 0.000 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.868 0.000 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.352 0.000 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.628 0.000 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.493 0.000 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.000 1 2
C3H6 Cyclopropane rCC 1.501   1.501 0.000 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.330 0.001 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.647 0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.516 0.001 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.063 0.001 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.165 0.001 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.893 0.001 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.738 0.002 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.555 0.002 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.579 0.002 1 5
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.061 0.002 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.642 0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.003 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.169 0.003 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.354 0.004 1 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.099 0.004 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.349 0.004 2 3
BO boron monoxide rB=O 1.205   1.208 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
PF2 Phosphorus difluoride rPF 1.579   1.584 0.005 1 2
CH3CH2OH Ethanol rCH 1.086   1.091 0.005 2 8
SiH3F monofluorosilane rSiF 1.595   1.599 0.005 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.072 0.005 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.208 0.005 2 4
PF5 Phosphorus pentafluoride rPF 1.534   1.540 0.006 1 2
OCSe Carbonyl selenide rC=O 1.159   1.164 0.006 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.006 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.265 0.007 1 2
S2 Sulfur diatomic rS=S 1.889   1.896 0.007 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.936 0.007 1 2
SSO Disulfur monoxide rS=S 1.884   1.891 0.007 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.008 1 2
GeF Germanium monofluoride rFGe 1.745   1.754 0.008 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.983 0.008 1 2
SO Sulfur monoxide rS=O 1.481   1.490 0.009 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.030 0.009 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.440 0.009 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.944 0.009 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.402 0.010 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.305 0.010 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.741 0.010 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.473 0.011 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.619 0.012 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.667 0.012 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.079 0.013 1 4
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.173 0.013 2 3
KH Potassium hydride rKH 2.243 ±0.001 2.255 0.013 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.577 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.869 0.014 1 2
O2 Oxygen diatomic rO=O 1.208   1.222 0.015 1 2
SSO Disulfur monoxide rS=O 1.456   1.471 0.015 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.318 0.016 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.017 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.017 1 2
GeO Germanium monoxide rOGe 1.625   1.643 0.019 1 2
C3O2 Carbon suboxide rC=O 1.146   1.168 0.022 2 4
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.449 0.025 1 2
PN Phosphorus mononitride rP#N 1.491   1.519 0.028 1 2
PS phosphorus sulfide rP=S 1.900   1.930 0.030 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.633 0.040 1 2
CaO Calcium monoxide rOCa 1.822   1.865 0.042 1 2
NaLi lithium sodium rLiNa 2.889   2.935 0.046 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.505 0.057 5 6
C4H10O Methyl propyl ether rCH 1.099   1.408 0.309 1 2
217 molecules.