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 MP2/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.988 -0.089 1 2
CP Carbon monophosphide rC#P 1.562   1.507 -0.055 1 2
SiN Silicon nitride rSiN 1.575   1.526 -0.050 1 2
CN Cyano radical rC#N 1.172   1.123 -0.049 1 2
C2H Ethynyl radical rC#C 1.217   1.170 -0.046 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.554 -0.042 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.502 -0.033 1 2
GeH germylidene rHGe 1.588   1.559 -0.029 1 2
As4 Arsenic tetramer rAsAs 2.435   2.408 -0.027 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.449 -0.026 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.089 -0.026 1 2
BH+ boron monohydride cation rHB 1.215   1.191 -0.024 1 2
HO2 Hydroperoxy radical rOO 1.331   1.307 -0.023 1 2
Br2 Bromine diatomic rBrBr 2.281   2.261 -0.020 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.492 -0.019 1 2
HOBr Hypobromous acid rBrO 1.834   1.816 -0.018 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.135 -0.018 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.584 -0.018 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.513 -0.017 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.420 -0.015 1 2
SH+ sulfur monohydride cation rHS 1.374   1.359 -0.015 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.015 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
F2 Fluorine diatomic rFF 1.412   1.397 -0.014 1 2
CH2 Methylene rCH 1.085   1.073 -0.012 1 2
BN boron nitride rB=N 1.325   1.313 -0.012 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.403 -0.011 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.281 -0.011 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.248 -0.010 1 2
CCl carbon monochloride rCCl 1.649   1.640 -0.010 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.158 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.751 -0.008 1 2
CH Methylidyne rCH 1.120   1.112 -0.008 1 2
BH Boron monohydride rBH 1.232   1.225 -0.008 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.062 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.712 -0.007 1 2
NH Imidogen rNH 1.036   1.030 -0.007 1 2
MgO magnesium oxide rMgO 1.749   1.743 -0.006 1 2
D2 Deuterium diatomic rDD 0.742   0.736 -0.005 1 2
HD Deuterium hydride rDH 0.741   0.736 -0.005 1 2
PH phosphorus monohydride rPH 1.422   1.417 -0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.736 -0.005 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.770 -0.005 1 2
NF nitrogen fluoride rNF 1.317   1.312 -0.005 1 2
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.770 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.186 -0.004 1 2
BeH beryllium monohydride rBeH 1.343   1.339 -0.004 1 2
SiH Silylidyne rSiH 1.520   1.517 -0.004 1 2
SH Mercapto radical rSH 1.341   1.337 -0.004 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.636 -0.003 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.733 -0.003 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.501 -0.003 1 2
DO Hydroxyl-d rDO 0.970   0.967 -0.003 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.985 -0.003 1 2
OH Hydroxyl radical rOH 0.970   0.967 -0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.002 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.002 1 2
BS boron sulfide rBS 1.609   1.608 -0.001 1 2
SCl sulfur monochloride rSCl 1.975   1.974 -0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.266 -0.001 1 2
AlO Aluminum monoxide rAlO 1.618   1.617 -0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.092 -0.000 1 3
AlH aluminum monohydride rAlH 1.648   1.648 -0.000 1 2
MgH magnesium monohydride rMgH 1.730   1.730 0.000 1 2
HO2 Hydroperoxy radical rOH 0.971   0.971 0.001 1 3
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.328 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.001 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.654 0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.002 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.630 0.002 1 2
CS carbon monosulfide rC#S 1.535   1.538 0.003 1 2
PCl phosphorus chloride rPCl 2.018   2.021 0.003 1 2
SF Monosulfur monofluoride rSF 1.599   1.603 0.003 1 2
B2 Boron diatomic rBB 1.590   1.594 0.004 1 2
Si2 Silicon diatomic rSiSi 2.246   2.250 0.004 1 2
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
P2+ phosphorus dimer cation rPP 1.986   1.991 0.005 1 2
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.313 0.006 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.275 0.007 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.040 0.007 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.069 0.007 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.603 0.008 1 2
PO- phosphorus monoxide anion rOP 1.540   1.548 0.008 1 2
PF phosphorus monofluoride rFP 1.593   1.601 0.008 1 2
BeCl beryllium chloride rBeCl 1.797   1.807 0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.899 0.010 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.507 0.010 1 2
SO Sulfur monoxide rS=O 1.481   1.491 0.010 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.187 0.010 1 2
MgS magnesium sulfide rMgS 2.143   2.153 0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.219 0.011 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.941 0.012 1 2
BeF Beryllium monofluoride rBeF 1.361   1.373 0.012 1 2
SiF silicon monofluoride rSiF 1.604   1.616 0.012 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.512 0.012 1 2
BeS beryllium sulfide rBe=S 1.742   1.753 0.012 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
C3H5 Allyl radical rCH 1.069   1.082 0.013 1 2
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.605 0.015 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.146 0.016 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.019 1 2
LiO lithium oxide rLiO 1.688   1.707 0.019 1 2
BeO beryllium oxide rBe=O 1.331   1.350 0.019 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.845 0.020 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.190 0.020 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.530 0.021 1 2
MgCl magnesium monochloride rMgCl 2.199   2.220 0.021 1 2
AlC Aluminum carbide rC=Al 1.955   1.976 0.021 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.587 0.023 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.044 0.024 1 2
P2 Phosphorus diatomic rP#P 1.893   1.917 0.024 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.465 0.025 1 2
MgF Magnesium monofluoride rMgF 1.750   1.775 0.025 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.451 0.027 1 2
PN Phosphorus mononitride rP#N 1.491   1.520 0.029 1 2
AlN Aluminum nitride rN#Al 1.786   1.816 0.030 1 2
PS phosphorus sulfide rP=S 1.900   1.931 0.031 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.918 0.031 1 2
O2+ diatomic oxygen cation rOO 1.116   1.149 0.033 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.548 0.046 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.408 0.047 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.999 0.074 1 2
Li2 Lithium diatomic rLiLi 2.673   2.747 0.074 1 2
NaLi lithium sodium rLiNa 2.889   2.973 0.084 1 2
FO Oxygen monofluoride rFO 1.354   1.500 0.146 1 2
142 molecules.