National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.593 -0.096 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.721 -0.024 1 2
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
CuH Copper monohydride rCuH 1.463   1.448 -0.015 1 2
LiOH lithium hydroxide rLiO 1.582   1.575 -0.006 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.462 -0.005 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.100 -0.003 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
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
HS+ sulfur monohydride cation rSH 1.374   1.375 0.000 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.918 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 2.023 0.002 1 2
HO2 Hydroperoxy radical rOO 1.331   1.333 0.002 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
O2 Oxygen diatomic rO=O 1.208   1.211 0.004 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
C2H Ethynyl radical rC#C 1.217   1.221 0.004 1 2
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
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
NF nitrogen fluoride rNF 1.317   1.323 0.006 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.726 0.006 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.090 0.006 1 3
BeO beryllium oxide rBe=O 1.331   1.337 0.006 1 2
C4H8 cyclobutane rCH 1.091   1.097 0.006 1 6
SiH3Cl chlorosilane rSiH 1.475   1.482 0.007 1 3
SiH3F monofluorosilane rSiH 1.476   1.483 0.007 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.187 0.007 1 3
NH Imidogen rNH 1.036   1.043 0.007 1 2
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
NO+ nitric oxide cation rN=O 1.066   1.073 0.007 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.272 0.007 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.274 0.007 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.162 0.008 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.488 0.008 1 2
BeCl beryllium monochloride rBeCl 1.797   1.805 0.008 1 2
SiN Silicon nitride rSiN 1.575   1.584 0.009 1 2
BF3 Borane, trifluoro- rBF 1.307   1.316 0.009 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.452 0.009 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.009 1 2
BO boron monoxide rB=O 1.205   1.214 0.009 1 2
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.010 1 2
P2H4 H2PPH2 rPH 1.417   1.427 0.010 1 3
N3 azide radical rNN 1.181   1.191 0.010 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.515 0.010 1 2
CH Methylidyne rCH 1.120   1.130 0.010 1 2
CP Carbon monophosphide rC#P 1.562   1.573 0.011 1 2
MgOH magnesium hydroxide rOH 0.940   0.951 0.011 1 3
P2H4 H2PPH2 rPH 1.414   1.425 0.011 1 4
FO Oxygen monofluoride rFO 1.354   1.365 0.011 1 2
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   1.110 0.012 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.472 0.012 1 2
CN Cyano radical rC#N 1.172   1.184 0.012 1 2
C2H2 Acetylene rC#C 1.203   1.216 0.013 1 2
C3H6 Cyclopropane rCC 1.501   1.515 0.014 1 2
OH- hydroxide anion rOH 0.964   0.978 0.014 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.341 0.015 1 2
PN Phosphorus mononitride rP#N 1.491   1.506 0.015 1 2
H2CS Thioformaldehyde rC=S 1.611   1.626 0.015 1 2
BH Boron monohydride rBH 1.232   1.248 0.015 1 2
AlH aluminum monohydride rAlH 1.648   1.663 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.971 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.016 1 2
C10H8 naphthalene rC:C 1.410   1.427 0.017 2 3
BeF Beryllium monofluoride rBeF 1.361   1.378 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
HS 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
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.985 0.018 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.515 0.018 1 2
CS carbon monosulfide rC#S 1.535   1.553 0.018 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.528 0.018 1 2
BS boron sulfide rBS 1.609   1.628 0.018 1 2
PS phosphorus sulfide rP=S 1.900   1.919 0.019 1 2
C2 Carbon diatomic rC=C 1.243   1.261 0.019 1 2
AlS Aluminum sulfide rAlS 2.029   2.048 0.019 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.946 0.020 1 2
BeH beryllium monohydride rBeH 1.343   1.363 0.020 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.950 0.020 1 2
P2 Phosphorus diatomic rP#P 1.893   1.914 0.020 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.518 0.021 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.998 0.022 1 2
SiH3F monofluorosilane rSiF 1.595   1.616 0.022 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.083 0.022 1 2
BeS beryllium sulfide rBe=S 1.742   1.764 0.022 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.952 0.022 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.618 0.023 1 2
PO Phosphorus monoxide rP=O 1.476   1.499 0.023 1 2
SiF silicon monofluoride rSiF 1.604   1.627 0.023 1 2
C2H Ethynyl radical rCH 1.047   1.070 0.023 1 3
HS- mercapto anion rSH 1.343   1.366 0.023 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.702 0.025 1 2
Si2 Silicon diatomic rSiSi 2.246   2.272 0.026 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.678 0.026 1 2
MgOH magnesium hydroxide rMgO 1.767   1.793 0.026 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 0.027 1 2
MgCl magnesium monochloride rMgCl 2.199   2.227 0.028 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.079 0.028 1 2
CCl carbon monochloride rCCl 1.649   1.678 0.029 1 2
H2Se Hydrogen selenide rSeH 1.460   1.489 0.029 1 2
PF phosphorus monofluoride rFP 1.593   1.623 0.030 1 2
SO Sulfur monoxide rS=O 1.481   1.512 0.031 1 2
MgF Magnesium monofluoride rMgF 1.750   1.782 0.032 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.168 0.033 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.629 0.033 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.536 0.034 1 2
GeH germylidene rGeH 1.588   1.623 0.035 1 2
S2 Sulfur diatomic rS=S 1.889   1.926 0.037 1 2
MgS magnesium sulfide rMgS 2.143   2.179 0.037 1 2
MgH magnesium monohydride rMgH 1.730   1.768 0.038 1 2
SF Monosulfur monofluoride rSF 1.599   1.639 0.040 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.636 0.040 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.580 0.041 1 5
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
PCl phosphorus chloride rPCl 2.018   2.060 0.043 1 2
MgO magnesium oxide rMgO 1.749   1.795 0.046 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.761 0.047 1 3
HOCl hypochlorous acid rClO 1.691   1.738 0.047 1 3
CaCl calcium monochloride rClCa 2.437   2.484 0.048 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.291 0.048 1 2
NaLi lithium sodium rLiNa 2.889   2.941 0.052 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.720 0.054 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.138 0.057 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.061 0.058 1 2
SCl sulfur monochloride rSCl 1.975   2.035 0.060 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.531 0.062 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.052 0.064 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.779 0.066 1 4
IF Iodine monofluoride rFI 1.910   1.978 0.069 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.392 0.071 1 2
I2 Iodine diatomic rII 2.665   2.744 0.078 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.711 0.108 1 3
157 molecules.