National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CISD/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiCl- lithium chloride anion rLiCl 2.180   2.130 -0.050 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.468 -0.048 4 5
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.042 -0.035 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.948 -0.032 6 8
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
F2 Fluorine diatomic rFF 1.412   1.387 -0.025 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.087 -0.024 3 4
CN Cyano radical rC#N 1.172   1.149 -0.023 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.328 -0.022 1 4
ScH Scandium monohydride rHSc 1.775 ±0.000 1.753 -0.022 1 2
P2+ phosphorus dimer cation rPP 1.986   1.964 -0.022 1 2
HO2 Hydroperoxy radical rOO 1.331   1.309 -0.021 1 2
HClO4 perchloric acid rHO 0.980   0.959 -0.021 3 6
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
C2H Ethynyl radical rC#C 1.217   1.197 -0.019 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.351 -0.019 1 2
O2+ diatomic oxygen cation rOO 1.116   1.098 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.135 -0.018 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.996 -0.018 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.623 -0.018 1 3
O2 Oxygen diatomic rO=O 1.208   1.190 -0.018 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.372 -0.016 1 4
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
NS+ nitrogen sulfide cation rNS 1.440   1.425 -0.015 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.101 -0.015 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.302 -0.014 1 3
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.077 -0.013 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.531 -0.013 3 4
N3 azide radical rNN 1.181   1.169 -0.013 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.431 -0.012 1 2
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.180 -0.012 2 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
BN boron nitride rB=N 1.325   1.314 -0.011 1 2
BeO beryllium oxide rBe=O 1.331   1.320 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH3NH2 methyl amine rNH 1.018 ±0.001 1.009 -0.009 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
NO+ nitric oxide cation rN=O 1.066   1.056 -0.009 1 2
HO2 Hydroperoxy radical rOH 0.971   0.962 -0.009 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.458 -0.009 1 2
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
P2 Phosphorus diatomic rP#P 1.893   1.885 -0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
KF Potassium Fluoride rKF 2.171 ±0.000 2.165 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.408 -0.006 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.064 -0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.430 -0.005 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.260 -0.005 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.820 -0.005 1 2
SH+ sulfur monohydride cation rHS 1.374   1.370 -0.004 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.124 -0.004 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.938 -0.004 1 2
H2O Water rOH 0.958 ±0.000 0.954 -0.004 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.288 -0.004 1 2
C4H8 cyclobutane rCH 1.093   1.090 -0.004 1 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.914 -0.003 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.174 -0.003 1 2
HOBr Hypobromous acid rOH 0.961   0.958 -0.003 1 2
CS carbon monosulfide rC#S 1.535   1.532 -0.003 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.548 -0.003 3 6
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.914 -0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.673 -0.003 1 2
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.095 -0.002 1 2
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
SO+ sulfur monoxide cation rO=S 1.424   1.422 -0.002 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.424 -0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
BF3 Borane, trifluoro- rBF 1.307   1.306 -0.001 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.267 -0.001 1 2
OH Hydroxyl radical rOH 0.970   0.969 -0.001 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.638 -0.001 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.165 -0.001 2 3
CuH Copper monohydride rHCu 1.463   1.462 -0.001 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.691 -0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 -0.001 4 5
CH3I methyl iodide rCH 1.084 ±0.003 1.083 -0.001 1 3
C3H3NO Oxazole rCO 1.357   1.357 -0.000 1 5
C2H2 Acetylene rC#C 1.203   1.202 -0.000 1 2
C2H2 Acetylene rCH 1.063   1.064 0.000 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.413 0.001 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.001 1 2
B2H6 Diborane rBH 1.320   1.321 0.001 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.259 0.001 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.566 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.002 1 3
LiO lithium oxide rLiO 1.688   1.691 0.003 1 2
NH2CONH2 Urea rNH 0.998   1.000 0.003 4 8
CCl2 dichloromethylene rCCl 1.711   1.714 0.003 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.813 0.003 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.089 0.003 3 5
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
BH+ boron monohydride cation rHB 1.215   1.218 0.004 1 2
PO- phosphorus monoxide anion rOP 1.540   1.544 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.005 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.929 0.005 1 3
As2 Arsenic diatomic rAs#As 2.103   2.107 0.005 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.651 0.005 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.320 0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.880 0.005 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.550 0.005 1 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.769 0.007 1 3
C2 Carbon diatomic rC=C 1.243   1.250 0.007 1 2
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.512 0.007 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.138 0.008 1 2
OH- hydroxide anion rOH 0.964   0.972 0.008 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.593 0.008 1 3
As4 Arsenic tetramer rAsAs 2.435   2.444 0.009 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.943 0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
HOBr Hypobromous acid rBrO 1.834   1.843 0.009 2 3
SO Sulfur monoxide rS=O 1.481   1.490 0.009 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.757 0.010 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.508 0.011 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.044 0.011 1 4
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.048 0.011 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.012 1 2
SH Mercapto radical rSH 1.341   1.353 0.012 1 2
BH Boron monohydride rBH 1.232   1.245 0.012 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.734 0.013 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.340 0.014 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.940 0.014 1 2
SiH Silylidyne rSiH 1.520   1.534 0.014 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.604 0.014 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.490 0.015 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.419 0.015 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.464 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.971 0.016 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.761 0.016 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.152 0.016 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.517 0.016 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.552 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.018 1 3
BeH beryllium monohydride rBeH 1.343   1.362 0.019 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.793 0.019 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.434 0.020 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
SF Monosulfur monofluoride rSF 1.599   1.621 0.021 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.533 0.023 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.618 0.023 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.385 0.025 1 2
B2 Boron diatomic rBB 1.590   1.616 0.026 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.762 0.026 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.918 0.027 1 2
PS phosphorus sulfide rP=S 1.900   1.928 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.789 0.030 1 2
Br2 Bromine diatomic rBrBr 2.281   2.311 0.030 1 2
GeH germylidene rHGe 1.588   1.618 0.030 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.194 0.030 1 2
AlN Aluminum nitride rN#Al 1.786   1.817 0.030 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.641 0.032 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.501 0.032 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.169 0.033 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.277 0.034 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.636 0.035 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.027 0.039 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.928 0.042 1 2
IF Iodine monofluoride rFI 1.910   1.952 0.042 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.710 0.043 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.364 0.043 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.044 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.047 0.044 1 2
SCl sulfur monochloride rSCl 1.975   2.020 0.044 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.790 0.045 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.699 0.047 1 2
I2 Iodine diatomic rII 2.665   2.713 0.047 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.868 0.048 1 2
BrO Bromine monoxide rOBr 1.718   1.766 0.048 1 2
NaLi lithium sodium rLiNa 2.889   2.940 0.051 1 2
Cu2 Copper dimer rCuCu 2.220   2.273 0.053 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.138 0.057 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.110 0.059 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.598 0.068 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.261 0.221 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.398 0.311 1 2
C3H3NO Oxazole rCH 1.075   1.386 0.311 3 4
195 molecules.