National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.093 -0.437 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.989 -0.089 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.464 -0.066 1 2
As4 Arsenic tetramer rAsAs 2.435   2.380 -0.055 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.137 -0.029 1 2
NaLi lithium sodium rLiNa 2.889   2.861 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.305 -0.024 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.918 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.331 -0.022 1 2
F2 Fluorine diatomic rFF 1.412   1.392 -0.020 1 2
LiOH lithium hydroxide rOH 0.969   0.950 -0.020 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.255 -0.017 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.140 -0.017 1 2
BrO Bromine monoxide rOBr 1.718   1.701 -0.017 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.694 -0.015 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.452 -0.015 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.460 -0.015 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.520 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.156 -0.014 1 2
FO Oxygen monofluoride rFO 1.354   1.340 -0.014 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.251 -0.014 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.746 -0.013 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.912 -0.013 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.583 -0.013 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.922 -0.012 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.308 -0.012 1 2
GeF Germanium monofluoride rFGe 1.745   1.733 -0.012 1 2
C2H Ethynyl radical rC#C 1.217   1.205 -0.012 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.585 -0.011 2 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.742 -0.011 1 2
GeH germylidene rGeH 1.588   1.577 -0.011 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.411 -0.010 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.685 -0.010 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.726 -0.010 1 2
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.487 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.009 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.440 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.008 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.517 -0.008 1 2
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.008 1 2
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.848 -0.007 1 2
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.725 -0.006 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.405 -0.006 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.519 -0.006 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.286 -0.006 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
CF Fluoromethylidyne rCF 1.276   1.272 -0.005 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.004 1 2
CH3NO nitrosomethane rCH 1.094   1.090 -0.004 1 4
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
H2Se Hydrogen selenide rSeH 1.460   1.457 -0.003 1 2
HNO3 Nitric acid rNO 1.406   1.403 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.533 -0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.528 -0.003 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.574 -0.003 1 5
C2H2 Acetylene rCH 1.063   1.060 -0.003 1 3
H2 Hydrogen diatomic rHH 0.741   0.739 -0.003 1 2
Br2 Bromine diatomic rBrBr 2.281   2.278 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.495 -0.002 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.506 -0.002 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.513 -0.002 5 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.349 -0.002 1 4
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.161 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
C4H8 cyclobutane rCH 1.093   1.092 -0.002 1 5
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.328 -0.001 1 2
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
AlBr Aluminum monobromide rAlBr 2.295   2.294 -0.001 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.343 -0.001 2 3
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
SiH3F monofluorosilane rSiH 1.476   1.476 -0.001 1 3
N3 azide radical rNN 1.181   1.181 0.000 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
CH3CCH propyne rCH 1.060   1.060 0.000 3 4
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 0.000 1 2
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.775 0.000 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.511 0.000 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.091 0.000 1 2
C2H2 Acetylene rC#C 1.203   1.203 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CrH Chromium hydride rHCr 1.655 ±0.001 1.656 0.001 1 2
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
HS- mercapto anion rSH 1.343   1.345 0.001 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.001 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.330 0.001 1 3
LiOH lithium hydroxide rLiO 1.582   1.583 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.555 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
PH phosphorus monohydride rPH 1.422   1.425 0.002 1 2
BO boron monoxide rB=O 1.205   1.207 0.003 1 2
C10H8 naphthalene rC:C 1.410   1.413 0.003 2 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.642 0.003 1 2
SiH3F monofluorosilane rSiF 1.595   1.597 0.003 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.139 0.003 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.348 0.003 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
SiH Silylidyne rSiH 1.520   1.523 0.003 1 2
CH2CO Ketene rC=O 1.162   1.165 0.003 2 3
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
CH Methylidyne rCH 1.120   1.123 0.003 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.567 0.003 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.206 0.003 2 4
BH Boron monohydride rBH 1.232   1.236 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.003 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.157 0.003 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.651 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
SiF silicon monofluoride rSiF 1.604   1.608 0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.004 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.650 0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.658 0.004 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.701 0.004 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.319 0.004 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.611 0.004 1 2
MgH magnesium monohydride rMgH 1.730   1.734 0.005 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.519 0.005 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
SF Monosulfur monofluoride rSF 1.599   1.604 0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
SiH+ silicon monohydride cation rSiH 1.504   1.509 0.005 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.185 0.005 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.601 0.005 1 3
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.018 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.006 1 3
NO+ nitric oxide cation rN=O 1.066   1.072 0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.134 0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.499 0.006 2 3
PF2 Phosphorus difluoride rPF 1.579   1.585 0.006 1 2
CN Cyano radical rC#N 1.172   1.178 0.006 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.102 0.006 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.672 0.006 1 2
O2 Oxygen diatomic rO=O 1.208   1.214 0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.469 0.007 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.684 0.007 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.470 0.008 1 2
N2 Nitrogen diatomic rN#N 1.098   1.106 0.008 1 2
OH- hydroxide anion rOH 0.964   0.972 0.008 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.599 0.008 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.775 0.008 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.786 0.009 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.520 0.010 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.545 0.011 1 2
PN Phosphorus mononitride rP#N 1.491   1.502 0.011 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.639 0.011 1 2
PS phosphorus sulfide rP=S 1.900   1.912 0.012 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.725 0.012 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.034 0.013 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.013 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.014 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.438 0.014 1 2
PO Phosphorus monoxide rP=O 1.476   1.490 0.014 1 2
C2H Ethynyl radical rCH 1.047   1.061 0.015 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.446 0.015 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.554 0.015 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.560 0.015 1 4
SSO Disulfur monoxide rS=O 1.456   1.472 0.015 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.274 0.016 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.627 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
SCl sulfur monochloride rSCl 1.975   1.993 0.017 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.079 0.018 1 2
SO Sulfur monoxide rS=O 1.481   1.499 0.018 1 2
C3O2 Carbon suboxide rC=O 1.146   1.166 0.020 2 4
GeO Germanium monoxide rOGe 1.625   1.644 0.020 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.911 0.020 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.088 0.021 1 2
S2 Sulfur diatomic rS=S 1.889   1.910 0.021 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
KH Potassium hydride rKH 2.243 ±0.001 2.268 0.025 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.085 0.027 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.701 0.028 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.635 0.032 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.113 0.032 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.769 0.055 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.513 0.065 5 6
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.663 0.070 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.394 0.093 1 2
CaO Calcium monoxide rOCa 1.822   2.003 0.181 1 2
C4H10O Methyl propyl ether rCH 1.099   1.404 0.305 1 2
226 molecules.