National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.989 -0.089 1 2
C2H2O2 Ethanedial rCH 1.132   1.105 -0.027 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.085 -0.020 1 7
F2 Fluorine diatomic rFF 1.412   1.397 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
NO- nitric oxide anion rN=O 1.258 ±0.010 1.245 -0.013 1 2
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.243 -0.010 1 2
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.008 1 2
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
LiNH2 lithium amide rLiN 1.736 ±0.003 1.728 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
NaLi lithium sodium rLiNa 2.889   2.882 -0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.091 -0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
C2H2 Acetylene rC#C 1.203   1.196 -0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.967 -0.006 1 2
OCSe Carbonyl selenide rC=O 1.159   1.153 -0.006 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.590 -0.006 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.590 -0.005 1 2
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
CH2CO Ketene rCH 1.083   1.078 -0.004 1 4
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
C4H8O2 Ethyl acetate rCC 1.515   1.512 -0.003 5 6
PN Phosphorus mononitride rP#N 1.491   1.488 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.126 -0.002 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.506 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.097 -0.002 2 6
O2 Oxygen diatomic rO=O 1.208   1.206 -0.002 1 2
CH2CO Ketene rC=O 1.162   1.160 -0.002 2 3
C2H2O2 Ethanedial rCC 1.526   1.524 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
CF Fluoromethylidyne rCF 1.276   1.276 0.000 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.475 0.000 1 2
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.753 0.000 1 2
H2CS Thioformaldehyde rC=S 1.611   1.611 0.000 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.412 0.001 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.015 0.001 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.536 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.554 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH Methylidyne rCH 1.120   1.122 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.003 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.206 0.003 2 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.679 0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.479 0.003 1 3
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.024 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.529 0.004 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.350 0.005 2 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.349 0.005 2 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.613 0.006 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.006 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.702 0.007 1 3
GeO Germanium monoxide rOGe 1.625   1.631 0.007 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.431 0.007 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.924 0.007 1 2
HNO3 Nitric acid rNO 1.406   1.414 0.008 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.178 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
PH phosphorus monohydride rPH 1.422   1.430 0.008 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.648 0.009 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.656 0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.519 0.010 1 2
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.010 1 2
SiH2F2 difluorosilane rSiH 1.462   1.471 0.010 1 4
H2Se Hydrogen selenide rSeH 1.460   1.471 0.011 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.708 0.011 1 3
BrO Bromine monoxide rOBr 1.718   1.729 0.011 1 2
PS phosphorus sulfide rP=S 1.900   1.911 0.011 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.460 0.011 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.327 0.012 1 2
SiH Silylidyne rSiH 1.520   1.532 0.012 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.363 0.013 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.341 0.013 1 3
MgH magnesium monohydride rMgH 1.730   1.743 0.013 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.524 0.014 1 2
C3O2 Carbon suboxide rC=O 1.146   1.160 0.014 2 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.016 1 2
GeH germylidene rGeH 1.588   1.604 0.016 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.775 0.016 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.872 0.017 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.532 0.017 1 3
SSO Disulfur monoxide rS=O 1.456   1.474 0.018 1 2
SO Sulfur monoxide rS=O 1.481   1.499 0.018 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.596 0.019 1 5
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.786 0.019 1 4
SF Monosulfur monofluoride rSF 1.599   1.619 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
As4 Arsenic tetramer rAsAs 2.435   2.456 0.021 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.946 0.021 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.188 0.022 1 2
SiH3F monofluorosilane rSiF 1.595   1.617 0.022 1 2
S2 Sulfur diatomic rS=S 1.889   1.913 0.024 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.181 0.024 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.558 0.024 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.755 0.024 1 2
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
PF2 Phosphorus difluoride rPF 1.579   1.604 0.025 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.959 0.025 1 2
GeF Germanium monofluoride rFGe 1.745   1.771 0.026 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.801 0.027 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.079 0.028 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.619 0.029 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.683 0.029 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.576 0.031 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.923 0.032 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.169 0.033 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.095 0.034 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.129 0.034 1 2
Br2 Bromine diatomic rBrBr 2.281   2.316 0.034 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.682 0.036 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.024 0.036 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.202 0.038 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.106 0.039 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.343 0.048 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.403 0.050 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.588 0.058 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.512 0.064 5 6
160 molecules.