National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/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   1.525 -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 1.556 -0.040 1 2
SiC silicon monocarbide rC-Si 1.722   1.683 -0.038 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.504 -0.030 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.089 -0.026 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.450 -0.025 1 2
GeH germylidene rHGe 1.588   1.564 -0.024 1 2
HO2 Hydroperoxy radical rOO 1.331   1.307 -0.023 1 2
As4 Arsenic tetramer rAsAs 2.435   2.412 -0.023 1 2
Br2 Bromine diatomic rBrBr 2.281   2.261 -0.020 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.018 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.493 -0.018 1 2
HS+ sulfur monohydride cation rHS 1.374   1.359 -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 -0.015 1 2
HOBr Hypobromous acid rBrO 1.834   1.819 -0.015 2 3
BN boron nitride rB=N 1.325   1.312 -0.013 1 2
CH2 Methylene rCH 1.085   1.072 -0.013 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.280 -0.012 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.124 -0.012 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.459 -0.012 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.404 -0.011 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.521 -0.009 1 2
MgO magnesium oxide rMgO 1.749   1.740 -0.009 1 2
CCl carbon monochloride rCCl 1.649   1.640 -0.009 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 4
CH Methylidyne rCH 1.120   1.112 -0.008 1 2
BH Boron monohydride rBH 1.232   1.225 -0.008 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.712 -0.008 1 2
NH Imidogen rNH 1.036   1.029 -0.007 1 2
NF nitrogen fluoride rNF 1.317   1.310 -0.007 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.769 -0.006 1 2
CF Fluoromethylidyne rCF 1.276   1.270 -0.006 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.160 -0.006 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.753 -0.006 1 2
PH phosphorus monohydride rPH 1.422   1.417 -0.005 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
H2 Hydrogen diatomic rHH 0.741   0.736 -0.005 1 2
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.338 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.186 -0.004 1 2
DS Mercapto-d rSD 1.341   1.336 -0.004 1 2
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.770 -0.004 1 2
HS Mercapto radical rSH 1.341   1.337 -0.004 1 2
DO Hydroxyl-d rDO 0.970   0.966 -0.004 1 2
OH Hydroxyl radical rOH 0.970   0.966 -0.004 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.501 -0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.985 -0.003 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.264 -0.002 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.272 -0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
BS boron sulfide rBS 1.609   1.607 -0.002 1 2
OH- hydroxide anion rOH 0.964   0.963 -0.001 1 2
MgH magnesium monohydride rMgH 1.730   1.729 -0.001 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.638 -0.001 1 2
SCl sulfur monochloride rSCl 1.975   1.974 -0.001 1 2
AlH aluminum monohydride rAlH 1.648   1.647 -0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.092 -0.001 1 3
HO2 Hydroperoxy radical rOH 0.971   0.970 -0.001 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.917 -0.000 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.736 -0.000 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.327 0.001 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.666 0.001 1 2
AlO Aluminum monoxide rAlO 1.618   1.619 0.001 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.653 0.001 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.630 0.001 1 2
SF Monosulfur monofluoride rSF 1.599   1.601 0.002 1 2
PCl phosphorus chloride rPCl 2.018   2.020 0.003 1 2
CS carbon monosulfide rC#S 1.535   1.538 0.003 1 2
BO boron monoxide rB=O 1.205   1.208 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
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.312 0.005 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.600 0.006 1 2
PF phosphorus monofluoride rFP 1.593   1.598 0.006 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.006 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.068 0.007 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.040 0.007 1 4
BeCl beryllium monochloride rBeCl 1.797   1.806 0.009 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.186 0.009 1 2
MgS magnesium sulfide rMgS 2.143   2.151 0.009 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.267 0.009 1 2
BeF Beryllium monofluoride rBeF 1.361   1.370 0.009 1 2
SiF silicon monofluoride rSiF 1.604   1.614 0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.899 0.010 1 2
SO Sulfur monoxide rS=O 1.481   1.491 0.010 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.508 0.010 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
BeS beryllium sulfide rBe=S 1.742   1.752 0.011 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.511 0.011 1 2
PO- phosphorus monoxide anion rOP 1.540   1.551 0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.219 0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.110 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
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
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
LiO lithium oxide rLiO 1.688   1.702 0.014 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.604 0.014 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.144 0.014 1 2
PO Phosphorus monoxide rP=O 1.476   1.491 0.015 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.671 0.016 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.017 1 2
BeO beryllium oxide rBe=O 1.331   1.348 0.017 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.018 1 2
MgCl magnesium monochloride rMgCl 2.199   2.217 0.018 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.529 0.019 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.844 0.019 1 2
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.041 0.021 1 2
MgF Magnesium monofluoride rMgF 1.750   1.771 0.021 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
SO+ sulfur monoxide cation rO=S 1.424   1.451 0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.814 0.028 1 2
PN Phosphorus mononitride rP#N 1.491   1.519 0.029 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.916 0.030 1 2
PS phosphorus sulfide rP=S 1.900   1.930 0.030 1 2
O2+ diatomic oxygen cation rOO 1.116   1.149 0.032 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.042 0.040 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.546 0.044 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.405 0.044 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.994 0.068 1 2
Li2 Lithium diatomic rLiLi 2.673   2.746 0.073 1 2
NaLi lithium sodium rLiNa 2.889   2.972 0.083 1 2
FO Oxygen monofluoride rFO 1.354   1.499 0.145 1 2
142 molecules.