National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CISD/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.625 -0.119 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.968 -0.083 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.848 -0.078 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.036 -0.042 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.683 -0.041 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.529 -0.035 1 2
CuH Copper monohydride rHCu 1.463   1.434 -0.029 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.753 -0.021 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.692 -0.021 1 4
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.090 -0.021 3 4
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.757 -0.018 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.632 -0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.422 -0.013 1 2
HS+ sulfur monohydride cation rHS 1.374   1.362 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.282 -0.010 1 2
P2 Phosphorus diatomic rP#P 1.893   1.883 -0.010 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.081 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.801 -0.009 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.816 -0.009 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.163 -0.008 1 2
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
Si2 Silicon diatomic rSiSi 2.246   2.241 -0.005 1 2
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.637 -0.004 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.939 -0.003 1 2
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
ScH Scandium monohydride rHSc 1.775 ±0.000 1.773 -0.002 1 2
LiO lithium oxide rLiO 1.688   1.687 -0.002 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.595 -0.001 1 3
CN Cyano radical rC#N 1.172   1.171 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.439 -0.001 1 2
B2H6 Diborane rBH 1.320   1.320 -0.000 1 3
CH2 Methylene rCH 1.085   1.085 -0.000 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.745 0.000 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 0.000 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.980 0.000 6 8
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C2H2 Acetylene rCH 1.063   1.065 0.001 1 3
As2 Arsenic diatomic rAs#As 2.103   2.104 0.002 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.035 0.002 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.546 0.002 3 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.133 0.003 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.508 0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
SiF silicon monofluoride rSiF 1.604   1.609 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
SiC silicon monocarbide rC-Si 1.722   1.727 0.005 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.448 0.005 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.472 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.596 0.006 1 2
HS Mercapto radical rSH 1.341   1.348 0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.288 0.007 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.282 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.594 0.009 1 3
CS carbon monosulfide rC#S 1.535   1.544 0.009 1 2
C2 Carbon diatomic rC=C 1.243   1.252 0.009 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.485 0.010 1 2
SiH Silylidyne rSiH 1.520   1.530 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
CH3CH2CHO Propanal rCC 1.509   1.520 0.011 2 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.703 0.011 1 2
HClO4 perchloric acid rHO 0.980   0.991 0.011 3 6
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.510 0.013 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.489 0.014 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.181 0.015 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.130 0.015 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.376 0.015 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.481 0.015 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.429 0.015 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.907 0.015 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.939 0.015 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.193 0.016 1 2
N2 Nitrogen diatomic rN#N 1.098   1.113 0.016 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.752 0.016 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.208 0.016 2 4
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
NO+ nitric oxide cation rN=O 1.066   1.083 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
AlC Aluminum carbide rC=Al 1.955   1.973 0.018 1 2
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.549 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.434 0.019 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.432 0.019 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.555 0.021 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.157 0.021 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.371 0.021 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.947 0.022 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.625 0.022 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.493 0.022 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.562 0.023 1 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.449 0.023 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.569 0.024 1 4
BN boron nitride rB=N 1.325   1.349 0.024 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.025 1 2
BH Boron monohydride rBH 1.232   1.258 0.025 1 2
HO2 Hydroperoxy radical rOH 0.971   0.996 0.025 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.154 0.025 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.450 0.026 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.519 0.026 2 3
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.495 0.026 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.691 0.026 1 2
C3H6 Cyclopropane rCC 1.501   1.527 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.536 0.027 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.397 0.027 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.354 0.027 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.539 0.028 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.580 0.029 3 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.347 0.031 1 3
SF Monosulfur monofluoride rSF 1.599   1.630 0.031 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.778 0.031 1 3
PS phosphorus sulfide rP=S 1.900   1.931 0.031 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.965 0.031 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.753 0.032 1 2
H2O Water rOH 0.958 ±0.000 0.990 0.032 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.532 0.032 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.196 0.032 1 2
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.020 0.033 1 2
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
HOBr Hypobromous acid rOH 0.961   0.995 0.034 1 2
IF Iodine monofluoride rFI 1.910   1.945 0.035 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.439 0.035 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.726 0.037 1 2
BeO beryllium oxide rBe=O 1.331   1.368 0.037 1 2
BeH beryllium monohydride rBeH 1.343   1.380 0.037 1 2
GeH germylidene rHGe 1.588   1.625 0.037 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.797 0.038 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.800 0.038 1 3
HOBr Hypobromous acid rBrO 1.834   1.873 0.039 2 3
PO- phosphorus monoxide anion rOP 1.540   1.580 0.040 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.040 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.960 0.043 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.652 0.043 1 2
OH Hydroxyl radical rOH 0.970   1.012 0.043 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.960 0.043 1 2
SO Sulfur monoxide rS=O 1.481   1.525 0.044 1 2
CCl2 dichloromethylene rCCl 1.711   1.757 0.046 1 2
C3H3NO Oxazole rCO 1.357   1.404 0.047 1 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.227 0.047 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.314 0.047 1 2
I2 Iodine diatomic rII 2.665   2.716 0.050 1 2
F2 Fluorine diatomic rFF 1.412   1.465 0.053 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.377 0.056 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.711 0.059 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.576 0.060 4 5
CH3I methyl iodide rCI 2.136 ±0.002 2.197 0.061 1 2
FO Oxygen monofluoride rFO 1.354   1.415 0.061 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.329 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.955 0.068 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.089 0.069 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.459 0.072 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.225 0.072 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.673 0.079 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
O2+ diatomic oxygen cation rOO 1.116   1.203 0.086 1 2
BrO Bromine monoxide rOBr 1.718   1.811 0.093 1 2
NaLi lithium sodium rLiNa 2.889   2.983 0.094 1 2
O2 Oxygen diatomic rO=O 1.208   1.303 0.096 1 2
OH- hydroxide anion rOH 0.964   1.061 0.097 1 2
HO2 Hydroperoxy radical rOO 1.331   1.431 0.100 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.396 0.154 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.214 0.212 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.884 0.217 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.265 0.225 1 3
C3H3NO Oxazole rCH 1.075   1.424 0.349 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.453 0.366 1 2
Cu2 Copper dimer rCuCu 2.220   2.726 0.507 1 2
196 molecules.