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 CISD/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.706 -0.039 1 2
CuH Copper monohydride rHCu 1.463   1.428 -0.035 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.525 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.094 -0.017 3 4
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
CH3CH2CHO Propanal rCH 1.115   1.101 -0.014 3 10
C3H8O2 1,3-Propanediol rOH 0.980   0.966 -0.014 6 8
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.083 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.540 -0.004 3 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
CH3NC methyl isocyanide rCH 1.094   1.094 -0.000 1 4
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
C2H Ethynyl radical rC#C 1.217   1.219 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
CH2 Methylene rCH 1.085   1.088 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.475 0.004 1 2
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
H2 Hydrogen diatomic rHH 0.741   0.746 0.004 1 2
CH3CH2CHO Propanal rCC 1.509   1.513 0.004 2 3
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.067 0.005 4 5
NH2CONH2 Urea rNH 0.998   1.002 0.005 4 8
NO Nitric oxide rN=O 1.154 ±0.000 1.159 0.005 1 2
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
HClO4 perchloric acid rHO 0.980   0.987 0.007 3 6
CN Cyano radical rC#N 1.172   1.179 0.007 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.935 0.009 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
HO2 Hydroperoxy radical rOH 0.971   0.982 0.011 1 3
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.488 0.013 1 2
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.440 0.014 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.511 0.014 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.494 0.014 1 2
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.483 0.016 1 2
C2H2 Acetylene rC#C 1.203   1.219 0.017 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.709 0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.018 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.493 0.018 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.743 0.018 1 2
C2 Carbon diatomic rC=C 1.243   1.261 0.019 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.570 0.019 3 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.583 0.019 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.186 0.020 2 3
BN boron nitride rB=N 1.325   1.346 0.021 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.555 0.021 1 2
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
C3H6 Cyclopropane rCC 1.501   1.522 0.021 1 2
HOBr Hypobromous acid rOH 0.961   0.982 0.021 1 2
N2 Nitrogen diatomic rN#N 1.098   1.120 0.022 1 2
C3H5 Allyl radical rCH 1.069   1.091 0.022 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.515 0.022 2 3
NO+ nitric oxide cation rN=O 1.066   1.089 0.023 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.534 0.023 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.351 0.024 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.217 0.025 2 4
OH Hydroxyl radical rOH 0.970   0.995 0.025 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.945 0.028 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.537 0.028 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.945 0.029 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.158 0.030 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.445 0.031 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.512 0.032 1 2
BH Boron monohydride rBH 1.232   1.264 0.032 1 2
HS+ sulfur monohydride cation rHS 1.374   1.407 0.032 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.212 0.032 1 3
O2+ diatomic oxygen cation rOO 1.116   1.149 0.033 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.810 0.034 1 2
BeO beryllium oxide rBe=O 1.331   1.366 0.035 1 2
B2 Boron diatomic rBB 1.590   1.625 0.035 1 2
BeH beryllium monohydride rBeH 1.343   1.379 0.036 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.811 0.037 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.388 0.038 1 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.331 0.039 1 2
As2 Arsenic diatomic rAs#As 2.103   2.142 0.039 1 2
GeH germylidene rHGe 1.588   1.628 0.040 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.717 0.041 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.986 0.044 1 2
C3H3NO Oxazole rCO 1.357   1.401 0.044 1 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.414 0.044 1 2
OH- hydroxide anion rOH 0.964   1.009 0.045 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.362 0.046 1 3
BF3 Borane, trifluoro- rBF 1.307   1.354 0.047 1 2
O2 Oxygen diatomic rO=O 1.208   1.256 0.049 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.324 0.050 1 2
LiO lithium oxide rLiO 1.688   1.738 0.050 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.928 0.053 1 2
HS Mercapto radical rSH 1.341   1.394 0.053 1 2
FO Oxygen monofluoride rFO 1.354   1.410 0.056 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.981 0.057 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.446 0.058 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.565 0.060 1 2
H2CS Thioformaldehyde rC=S 1.611   1.673 0.062 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.800 0.064 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.990 0.065 1 4
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.116 0.065 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.811 0.066 1 2
SiH Silylidyne rSiH 1.520   1.586 0.066 1 2
CS carbon monosulfide rC#S 1.535   1.602 0.067 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.955 0.069 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.339 0.073 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.513 0.073 1 2
HO2 Hydroperoxy radical rOO 1.331   1.405 0.074 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.741 0.075 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.849 0.075 1 3
MgH+ magnesium monohydride cation rHMg 1.652   1.727 0.076 1 2
SiC silicon monocarbide rC-Si 1.722   1.798 0.076 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.672 0.077 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.015 0.081 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.892 0.082 1 3
F2 Fluorine diatomic rFF 1.412   1.496 0.084 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.601 0.085 4 5
AlC Aluminum carbide rC=Al 1.955   2.041 0.086 1 2
NaLi lithium sodium rLiNa 2.889   2.977 0.088 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.836 0.089 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.450 0.089 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.622 0.092 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.360 0.095 1 2
Li2 Lithium diatomic rLiLi 2.673   2.771 0.098 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.862 0.099 1 3
P2 Phosphorus diatomic rP#P 1.893   1.993 0.100 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.271 0.100 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.825 0.104 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.696 0.106 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.867 0.108 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.132 0.111 1 2
HOBr Hypobromous acid rBrO 1.834   1.946 0.112 2 3
SiF silicon monofluoride rSiF 1.604   1.717 0.113 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.762 0.116 1 2
AlN Aluminum nitride rN#Al 1.786   1.904 0.118 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.202 0.125 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.840 0.127 1 4
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.727 0.131 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.823 0.134 1 2
Si2 Silicon diatomic rSiSi 2.246   2.380 0.134 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.564 0.140 1 2
PO- phosphorus monoxide anion rOP 1.540   1.682 0.142 1 2
SF Monosulfur monofluoride rSF 1.599   1.744 0.145 1 2
CCl2 dichloromethylene rCCl 1.711   1.857 0.146 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.590 0.147 1 2
As4 Arsenic tetramer rAsAs 2.435   2.584 0.149 1 2
PS phosphorus sulfide rP=S 1.900   2.050 0.150 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.735 0.150 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.653 0.153 1 2
SO Sulfur monoxide rS=O 1.481   1.634 0.153 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.566 0.153 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.318 0.154 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.702 0.157 1 4
BrO Bromine monoxide rOBr 1.718   1.876 0.158 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.193 0.160 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.981 0.160 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.409 0.167 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.706 0.167 1 5
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.993 0.168 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.773 0.170 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.819 0.178 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.312 0.182 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.862 0.196 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.212 0.210 1 2
Br2 Bromine diatomic rBrBr 2.281   2.501 0.220 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.371 0.235 1 2
SCl sulfur monochloride rSCl 1.975   2.211 0.236 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.245 0.257 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.160 0.269 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.742 0.328 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.743 0.339 1 4
C3H3NO Oxazole rCH 1.075   1.421 0.346 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.448 0.361 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.418 0.378 1 3
189 molecules.