National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.734 -0.042 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.136 -0.035 1 2
C6H5OCH3 Anisole rCO 1.399   1.365 -0.034 1 7
CuH Copper monohydride rHCu 1.463   1.435 -0.027 1 2
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.200 -0.017 2 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.500 -0.016 4 5
C2H Ethynyl radical rC#C 1.217   1.202 -0.014 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.954 -0.013 1 2
C6H5OCH3 Anisole rCO 1.433   1.420 -0.013 7 8
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.334 -0.011 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.208 -0.011 1 4
O2+ diatomic oxygen cation rOO 1.116   1.107 -0.010 1 2
BeO beryllium oxide rBe=O 1.331   1.321 -0.010 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.255 -0.009 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.423 -0.009 4 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.362 -0.008 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.342 -0.008 1 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.918 -0.008 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.135 -0.007 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.491 -0.006 1 2
HClO4 perchloric acid rHO 0.980   0.974 -0.006 3 6
BN boron nitride rB=N 1.325   1.319 -0.006 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.434 -0.006 1 2
CN Cyano radical rC#N 1.172   1.166 -0.006 1 2
NO+ nitric oxide cation rN=O 1.066   1.060 -0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
CaH Calcium monohydride rHCa 2.003 ±0.000 1.997 -0.006 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.148 -0.005 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
CH2NN diazomethane rC=N 1.300   1.295 -0.005 1 2
OCSe Carbonyl selenide rC=O 1.159   1.154 -0.005 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.560 -0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.173 -0.004 1 2
F2 Fluorine diatomic rFF 1.412   1.408 -0.004 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.972 -0.004 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.422 -0.004 1 2
LiO lithium oxide rLiO 1.688   1.685 -0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.221 -0.003 1 2
FO Oxygen monofluoride rFO 1.354   1.351 -0.003 1 2
BO boron monoxide rB=O 1.205   1.201 -0.003 1 2
HO2 Hydroperoxy radical rOO 1.331   1.328 -0.003 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.592 -0.003 1 2
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 7
SiC silicon monocarbide rC-Si 1.722   1.719 -0.002 1 2
CH2NN diazomethane rN=N 1.139   1.137 -0.002 2 3
N2 Nitrogen diatomic rN#N 1.098   1.095 -0.002 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.178 -0.002 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
C3H4O Cyclopropanone rCC 1.575   1.573 -0.002 3 4
O2 Oxygen diatomic rO=O 1.208   1.206 -0.002 1 2
C7H16 heptane rCC 1.534   1.533 -0.001 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.127 -0.001 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.201 -0.001 2 4
Cu2 Copper dimer rCuCu 2.220   2.219 -0.001 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.472 -0.001 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.886 -0.000 1 2
BH3 boron trihydride rBH 1.190   1.190 -0.000 1 2
C4H8 cyclobutane rCH 1.093   1.093 -0.000 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 -0.000 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.388 0.000 1 4
CuF Copper monofluoride rCuF 1.745 ±0.000 1.745 0.000 1 2
HS+ sulfur monohydride cation rHS 1.374   1.375 0.000 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.327 0.000 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
BeH beryllium monohydride rBeH 1.343   1.344 0.001 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.547 0.001 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.476 0.001 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.244 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
NF nitrogen fluoride rNF 1.317   1.318 0.001 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
C2H5F fluoroethane rCF 1.398 ±0.007 1.400 0.002 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.536 0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.094 0.002 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
NaLi lithium sodium rLiNa 2.889   2.891 0.002 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.195 0.003 2 4
D2 Deuterium diatomic rDD 0.742   0.744 0.003 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.319 0.003 1 3
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.920 0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.744 0.003 1 2
HD Deuterium hydride rDH 0.741   0.744 0.003 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.547 0.003 3 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.169 0.003 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.024 0.004 1 2
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.484 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.615 0.004 1 2
P2 Phosphorus diatomic rP#P 1.893   1.898 0.004 1 2
BH Boron monohydride rBH 1.232   1.237 0.005 1 2
HO2 Hydroperoxy radical rOH 0.971   0.976 0.005 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.113 0.005 1 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.476 0.006 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.006 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.298 0.006 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.177 0.006 1 2
BS boron sulfide rBS 1.609   1.617 0.007 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.094 0.008 3 5
NH Imidogen rNH 1.036   1.044 0.008 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.513 0.008 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.701 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.009 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
As2 Arsenic diatomic rAs#As 2.103   2.112 0.009 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.453 0.010 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.662 0.010 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.477 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.719 0.010 1 3
BeF Beryllium monofluoride rBeF 1.361   1.372 0.011 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
H2Se Hydrogen selenide rHSe 1.460   1.472 0.012 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.563 0.012 3 6
C3H3NO Oxazole rCO 1.357   1.370 0.012 1 5
SO+ sulfur monoxide cation rO=S 1.424   1.436 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.013 1 2
BeCl beryllium monochloride rBeCl 1.797   1.810 0.013 1 2
HS Mercapto radical rSH 1.341   1.354 0.013 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.838 0.013 1 2
AlN Aluminum nitride rN#Al 1.786   1.800 0.014 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.091 0.014 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.518 0.014 1 2
OH- hydroxide anion rOH 0.964   0.978 0.014 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.525 0.014 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.622 0.015 1 2
MgOH magnesium hydroxide rOH 0.940   0.955 0.015 1 3
SiH Silylidyne rSiH 1.520   1.535 0.015 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.891 0.016 1 2
GeH germylidene rHGe 1.588   1.605 0.017 1 2
PS phosphorus sulfide rP=S 1.900   1.917 0.017 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.626 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.018 1 3
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.529 0.020 2 3
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.524 0.022 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.519 0.022 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.404 0.022 1 4
CaCl calcium monochloride rClCa 2.437   2.459 0.023 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.965 0.023 1 2
AlO Aluminum monoxide rAlO 1.618   1.641 0.023 1 2
AlS Aluminum sulfide rAlS 2.029   2.052 0.023 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.437 0.024 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.386 0.025 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.956 0.026 2 3
B2 Boron diatomic rBB 1.590   1.616 0.026 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.078 0.026 1 2
PO- phosphorus monoxide anion rOP 1.540   1.567 0.027 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.847 0.027 1 2
As4 Arsenic tetramer rAsAs 2.435   2.463 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.803 0.028 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.952 0.028 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.696 0.030 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.964 0.030 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.626 0.030 1 2
SiF silicon monofluoride rSiF 1.604   1.635 0.030 1 2
SO Sulfur monoxide rS=O 1.481   1.512 0.031 1 2
Li2 Lithium diatomic rLiLi 2.673   2.705 0.032 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.065 0.032 1 4
CCl carbon monochloride rCCl 1.649   1.683 0.034 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.624 0.034 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.779 0.034 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.200 0.034 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.448 0.034 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.535 0.034 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.702 0.036 1 2
S2 Sulfur diatomic rS=S 1.889   1.927 0.038 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.801 0.039 1 3
SF Monosulfur monofluoride rSF 1.599   1.639 0.039 1 2
HOBr Hypobromous acid rBrO 1.834   1.873 0.039 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.777 0.041 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.173 0.043 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.853 0.043 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.818 0.044 1 3
MgOH magnesium hydroxide rMgO 1.767   1.811 0.044 1 2
BrO Bromine monoxide rOBr 1.718   1.764 0.046 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.642 0.046 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.794 0.047 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.807 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.694 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.217 0.053 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.460 0.056 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.947 0.056 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.643 0.058 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.598 0.059 1 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.196 0.060 1 2
SCl sulfur monochloride rSCl 1.975   2.035 0.060 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.591 0.061 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.784 0.063 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.782 0.069 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.057 0.069 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.767 0.078 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.720 0.079 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.702 0.099 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.289 0.249 1 3
C3H3NO Oxazole rCH 1.075   1.390 0.315 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.411 0.324 1 2
223 molecules.