National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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.

Please rate our products
© 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 CID/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.151 -0.095 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.382 -0.085 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.016 -0.062 1 2
PS phosphorus sulfide rP=S 1.900   1.838 -0.062 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.462 -0.054 4 5
CN Cyano radical rC#N 1.172   1.135 -0.037 1 2
SiN Silicon nitride rSiN 1.575   1.541 -0.034 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.743 -0.033 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.948 -0.032 6 8
C2H Ethynyl radical rC#C 1.217   1.185 -0.032 1 2
F2 Fluorine diatomic rFF 1.412   1.380 -0.032 1 2
LiO lithium oxide rLiO 1.688   1.660 -0.028 1 2
FO Oxygen monofluoride rFO 1.354   1.327 -0.027 1 2
HO2 Hydroperoxy radical rOO 1.331   1.304 -0.027 1 2
C9H8 Indene rCC 1.415 ±0.170 1.389 -0.026 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.091 -0.024 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.087 -0.024 3 4
LiOH lithium hydroxide rOH 0.969   0.945 -0.024 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.130 -0.024 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.327 -0.023 1 4
HClO4 perchloric acid rHO 0.980   0.958 -0.022 3 6
O2 Oxygen diatomic rO=O 1.208   1.186 -0.022 1 2
O2+ diatomic oxygen cation rOO 1.116   1.095 -0.021 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.621 -0.020 1 3
CP Carbon monophosphide rC#P 1.562   1.543 -0.019 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.421 -0.019 1 2
BN boron nitride rB=N 1.325   1.307 -0.018 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.081 -0.018 1 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.370 -0.018 1 4
BeO beryllium oxide rBe=O 1.331   1.314 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.531 -0.015 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.301 -0.015 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.482 -0.015 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.429 -0.014 1 2
NF nitrogen fluoride rNF 1.317   1.303 -0.014 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.167 -0.013 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.531 -0.013 3 4
PN Phosphorus mononitride rP#N 1.491   1.479 -0.012 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.485 -0.012 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.180 -0.012 2 4
NO+ nitric oxide cation rN=O 1.066   1.054 -0.012 1 2
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
PO2 Phosphorus dioxide rP=O 1.467   1.455 -0.011 1 2
P2 Phosphorus diatomic rP#P 1.893   1.882 -0.011 1 2
LiOH lithium hydroxide rLiO 1.582   1.571 -0.011 1 2
PO Phosphorus monoxide rP=O 1.476   1.465 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
BO boron monoxide rB=O 1.205   1.194 -0.010 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.008 -0.010 2 6
HO2 Hydroperoxy radical rOH 0.971   0.961 -0.010 1 3
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.667 -0.009 1 2
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
CS carbon monosulfide rC#S 1.535   1.526 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.406 -0.008 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.922 -0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.502 -0.007 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.818 -0.007 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.122 -0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.604 -0.007 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.165 -0.007 1 2
SiC silicon monocarbide rC-Si 1.722   1.715 -0.007 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.418 -0.006 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.171 -0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
HS+ sulfur monohydride cation rHS 1.374   1.370 -0.005 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.937 -0.005 1 2
H2O Water rOH 0.958 ±0.000 0.953 -0.004 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.288 -0.004 1 2
BeS beryllium sulfide rBe=S 1.742   1.737 -0.004 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.913 -0.004 1 2
N2 Nitrogen diatomic rN#N 1.098   1.093 -0.004 1 2
HOBr Hypobromous acid rOH 0.961   0.957 -0.004 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
C4H8 cyclobutane rCH 1.093   1.089 -0.004 1 5
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.913 -0.004 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.689 -0.004 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.547 -0.004 3 6
BS boron sulfide rBS 1.609   1.606 -0.003 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.717 -0.003 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.262 -0.003 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.163 -0.003 2 3
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
DO Hydroxyl-d rDO 0.970   0.967 -0.002 1 2
OH Hydroxyl radical rOH 0.970   0.967 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
BF3 Borane, trifluoro- rBF 1.307   1.305 -0.002 1 2
C2H2 Acetylene rC#C 1.203   1.201 -0.002 1 2
AlS Aluminum sulfide rAlS 2.029   2.027 -0.002 1 2
CuH Copper monohydride rHCu 1.463   1.461 -0.002 1 2
C3H3NO Oxazole rCO 1.357   1.356 -0.002 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.712 -0.001 1 4
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
P2H4 H2PPH2 rPH 1.417   1.416 -0.001 1 3
CH3I methyl iodide rCH 1.084 ±0.003 1.083 -0.001 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.412 -0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 -0.001 4 5
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.595 -0.001 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.021 -0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
PO- phosphorus monoxide anion rOP 1.540   1.540 0.000 1 2
CCl2 dichloromethylene rCCl 1.711   1.712 0.000 1 2
P2H4 H2PPH2 rPH 1.414   1.414 0.000 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.565 0.001 1 2
B2H6 Diborane rBH 1.320   1.321 0.001 1 3
NH Imidogen rNH 1.036   1.038 0.002 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.812 0.002 1 3
As2 Arsenic diatomic rAs#As 2.103   2.105 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
NH2CONH2 Urea rNH 0.998   1.000 0.002 4 8
MgOH magnesium hydroxide rOH 0.940   0.943 0.003 1 3
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.089 0.003 3 5
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.928 0.003 1 4
MgOH magnesium hydroxide rMgO 1.767   1.771 0.004 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.650 0.004 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.928 0.004 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
C2 Carbon diatomic rC=C 1.243   1.247 0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.484 0.004 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.543 0.004 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.549 0.004 1 4
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.880 0.005 1 2
BeCl beryllium monochloride rBeCl 1.797   1.802 0.005 1 2
SO Sulfur monoxide rS=O 1.481   1.486 0.005 1 2
HOBr Hypobromous acid rBrO 1.834   1.839 0.005 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.768 0.006 1 3
CH Methylidyne rCH 1.120   1.126 0.006 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.510 0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.592 0.006 1 3
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.137 0.007 1 2
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.611 0.008 1 3
As4 Arsenic tetramer rAsAs 2.435   2.443 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.756 0.009 1 3
HOCl hypochlorous acid rClO 1.691   1.701 0.010 1 3
BeF Beryllium monofluoride rBeF 1.361   1.371 0.010 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.043 0.010 1 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
S2 Sulfur diatomic rS=S 1.889   1.900 0.011 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.732 0.011 1 2
AlH aluminum monohydride rAlH 1.648   1.659 0.011 1 2
BH Boron monohydride rBH 1.232   1.243 0.011 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.286 0.011 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.011 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.062 0.011 1 2
HS Mercapto radical rSH 1.341   1.352 0.012 1 2
DS Mercapto-d rSD 1.341   1.352 0.012 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.938 0.012 1 2
PH phosphorus monohydride rPH 1.422   1.435 0.012 1 2
SiF silicon monofluoride rSiF 1.604   1.617 0.012 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.513 0.013 1 2
SiH Silylidyne rSiH 1.520   1.533 0.013 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.339 0.013 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.603 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.608 0.013 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.417 0.013 1 4
HSe Selenium monohydride rHSe 1.475 ±0.010 1.489 0.014 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.150 0.014 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.076 0.015 1 2
PF phosphorus monofluoride rFP 1.593   1.608 0.015 1 2
BeH beryllium monohydride rBeH 1.343   1.358 0.016 1 2
CCl carbon monochloride rCCl 1.649   1.665 0.016 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.551 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.761 0.017 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.791 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
MgS magnesium sulfide rMgS 2.143   2.160 0.017 1 2
SF Monosulfur monofluoride rSF 1.599   1.617 0.018 1 2
AlC Aluminum carbide rC=Al 1.955   1.973 0.018 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.019 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.019 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.020 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.532 0.021 1 2
MgO magnesium oxide rMgO 1.749   1.772 0.023 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.759 0.023 1 2
MgCl magnesium monochloride rMgCl 2.199   2.222 0.023 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.619 0.023 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.384 0.024 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.915 0.024 1 2
MgF Magnesium monofluoride rMgF 1.750   1.774 0.024 1 2
B2 Boron diatomic rBB 1.590   1.615 0.025 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.654 0.026 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.786 0.027 1 2
GeH germylidene rHGe 1.588   1.616 0.028 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.192 0.028 1 2
Br2 Bromine diatomic rBrBr 2.281   2.309 0.028 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.640 0.031 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.500 0.031 1 2
MgH magnesium monohydride rMgH 1.730   1.761 0.031 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.167 0.031 1 2
PCl phosphorus chloride rPCl 2.018   2.050 0.032 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.276 0.034 1 2
AlN Aluminum nitride rN#Al 1.786   1.820 0.034 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.921 0.035 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.702 0.036 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.025 0.037 1 2
IF Iodine monofluoride rFI 1.910   1.949 0.039 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.693 0.041 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.363 0.042 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.788 0.042 1 2
SCl sulfur monochloride rSCl 1.975   2.018 0.043 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.046 0.043 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.710 0.043 1 2
BrO Bromine monoxide rOBr 1.718   1.764 0.046 1 2
I2 Iodine diatomic rII 2.665   2.712 0.047 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.869 0.048 1 2
AlO Aluminum monoxide rAlO 1.618   1.666 0.048 1 2
NaLi lithium sodium rLiNa 2.889   2.938 0.049 1 2
Cu2 Copper dimer rCuCu 2.220   2.277 0.057 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.112 0.061 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.596 0.066 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.261 0.221 1 3
C3H3NO Oxazole rCH 1.075   1.385 0.310 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.397 0.310 1 2
244 molecules.