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 CCSD(T)/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.592 -0.096 1 2
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
LiOH lithium hydroxide rLiO 1.582   1.575 -0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
CH2 Methylene rCH 1.085   1.084 -0.001 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.089 -0.001 1 3
HO2 Hydroperoxy radical rOO 1.331   1.330 -0.000 1 2
PO Phosphorus monoxide rP=O 1.476   1.476 -0.000 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 0.000 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.090 0.000 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.154 0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.918 0.001 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.746 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.972 0.001 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.002 1 2
C2H Ethynyl radical rC#C 1.217   1.219 0.002 1 2
O2 Oxygen diatomic rO=O 1.208   1.210 0.003 1 2
DO Hydroxyl-d rDO 0.970   0.973 0.003 1 2
OH Hydroxyl radical rOH 0.970   0.973 0.003 1 2
NF nitrogen fluoride rNF 1.317   1.321 0.004 1 2
FO Oxygen monofluoride rFO 1.354   1.358 0.004 1 2
CF Fluoromethylidyne rCF 1.276   1.280 0.004 1 2
SiN Silicon nitride rSiN 1.575   1.579 0.004 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.269 0.005 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.724 0.005 1 2
B2H6 Diborane rBH 1.320   1.325 0.005 1 3
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
C4H8 cyclobutane rCH 1.093   1.099 0.005 1 5
C3H6 Cyclopropane rCH 1.083   1.088 0.005 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.569 0.005 1 2
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
CH3I methyl iodide rCH 1.084 ±0.003 1.090 0.006 1 3
C4H8 cyclobutane rCH 1.091   1.097 0.006 1 6
SiH3Cl chlorosilane rSiH 1.475   1.481 0.006 1 3
SiH3F monofluorosilane rSiH 1.476   1.483 0.007 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.273 0.007 1 2
BO boron monoxide rB=O 1.205   1.211 0.007 1 2
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
NH Imidogen rNH 1.036   1.043 0.007 1 2
BeCl beryllium chloride rBeCl 1.797   1.805 0.008 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.488 0.008 1 2
CN Cyano radical rC#N 1.172   1.180 0.008 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.136 0.008 1 2
BF3 Borane, trifluoro- rBF 1.307   1.315 0.008 1 2
CP Carbon monophosphide rC#P 1.562   1.571 0.009 1 2
BH3 boron trihydride rBH 1.190   1.199 0.009 1 2
P2H4 H2PPH2 rPH 1.417   1.426 0.009 1 3
MgOH magnesium hydroxide rOH 0.940   0.950 0.010 1 3
SiH+ silicon monohydride cation rHSi 1.504   1.514 0.010 1 2
CH Methylidyne rCH 1.120   1.130 0.010 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.453 0.010 1 2
P2H4 H2PPH2 rPH 1.414   1.425 0.011 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
C2H3 vinyl rCH 1.085   1.097 0.012 2 4
N2 Nitrogen diatomic rN#N 1.098   1.109 0.012 1 2
C2H2 Acetylene rC#C 1.203   1.215 0.013 1 2
PN Phosphorus mononitride rP#N 1.491   1.505 0.014 1 2
BeO beryllium oxide rBe=O 1.331   1.345 0.014 1 2
C3H6 Cyclopropane rCC 1.501   1.515 0.014 1 2
H2CS Thioformaldehyde rC=S 1.611   1.625 0.015 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.341 0.015 1 2
BS boron sulfide rBS 1.609   1.624 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
AlS Aluminum sulfide rAlS 2.029   2.044 0.015 1 2
BH Boron monohydride rBH 1.232   1.247 0.015 1 2
AlH aluminum monohydride rAlH 1.648   1.663 0.015 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.525 0.015 1 2
PS phosphorus sulfide rP=S 1.900   1.916 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.016 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.016 1 2
BeF Beryllium monofluoride rBeF 1.361   1.377 0.016 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.946 0.016 1 2
BeS beryllium sulfide rBe=S 1.742   1.759 0.017 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.292 0.017 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.292 0.017 1 2
SH Mercapto radical rSH 1.341   1.358 0.017 1 2
PH phosphorus monohydride rPH 1.422   1.440 0.017 1 2
DS Mercapto-d rSD 1.341   1.358 0.018 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.515 0.018 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.985 0.018 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
P2 Phosphorus diatomic rP#P 1.893   1.913 0.019 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.945 0.019 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
BeH beryllium monohydride rBeH 1.343   1.363 0.020 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.697 0.021 1 2
SiH3F monofluorosilane rSiF 1.595   1.616 0.021 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.998 0.022 1 2
SiF silicon monofluoride rSiF 1.604   1.627 0.022 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.953 0.023 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.618 0.023 1 2
C2H Ethynyl radical rCH 1.047   1.070 0.023 1 3
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
MgOH magnesium hydroxide rMgO 1.767   1.791 0.024 1 2
Si2 Silicon diatomic rSiSi 2.246   2.270 0.024 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.387 0.026 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.681 0.026 1 2
CCl carbon monochloride rCCl 1.649   1.676 0.026 1 2
MgO magnesium oxide rMgO 1.749   1.776 0.027 1 2
MgCl magnesium monochloride rMgCl 2.199   2.226 0.027 1 2
H2Se Hydrogen selenide rHSe 1.460   1.489 0.029 1 2
PF phosphorus monofluoride rFP 1.593   1.622 0.029 1 2
SO Sulfur monoxide rS=O 1.481   1.511 0.030 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.541 0.030 1 2
F2 Fluorine diatomic rFF 1.412   1.442 0.030 1 2
MgF Magnesium monofluoride rMgF 1.750   1.781 0.031 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.168 0.032 1 2
MgS magnesium sulfide rMgS 2.143   2.176 0.033 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.536 0.033 1 2
GeH germylidene rHGe 1.588   1.623 0.035 1 2
S2 Sulfur diatomic rS=S 1.889   1.925 0.036 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.073 0.036 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.633 0.037 1 2
MgH magnesium monohydride rMgH 1.730   1.768 0.038 1 2
SF Monosulfur monofluoride rSF 1.599   1.638 0.038 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.092 0.040 1 2
PCl phosphorus chloride rPCl 2.018   2.059 0.042 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.651 0.042 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.929 0.042 1 2
HOCl hypochlorous acid rClO 1.691   1.737 0.046 1 3
Cu2 Copper dimer rCuCu 2.220   2.267 0.047 1 2
CaCl calcium monochloride rClCa 2.437   2.484 0.048 1 2
NaLi lithium sodium rLiNa 2.889   2.941 0.052 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.060 0.058 1 2
SCl sulfur monochloride rSCl 1.975   2.034 0.058 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.689 0.060 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.531 0.062 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.052 0.064 1 2
IF Iodine monofluoride rFI 1.910   1.979 0.069 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.392 0.071 1 2
I2 Iodine diatomic rII 2.665   2.744 0.078 1 2
142 molecules.