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II.A.1. (XV.A.)

Listing of experimental data for BN (boron nitride)

INChI SMILES IUPAC name
InChI=1/BN/c1-2 B#N
State Conformation
3Π C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 564.13 60.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 560.72 60.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 212.78   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.96   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 29.52   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 1520 Gurvich       omega e
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1514.6 12.3 1.666 0.025 755.6137 2007Iri:389

vibrational zero-point energy: 760.2 cm-1
Calculated vibrational frequencies for BN (boron nitride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.66600 1.66600 Webbook Be

Calculated rotational constants for BN (boron nitride).

Product of moments of inertia moments of inertia
10.11863amu Å2   1.680263E-39gm cm2

Geometric Data
picture of boron nitride

Point Group C∞v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rBN 1.325   1 2 Gurvich re

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.0000
N2 0.0000 0.0000 1.3250

Atom - Atom Distances bond lengths
Distances in Å
  B1 N2
B1   1.3250
N2 1.3250  

Calculated geometries for BN (boron nitride).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
B#N 1

Connectivity
Atom 1 Atom 2
B1 N2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 3   3Π
2170 1 Gurvich 1Σ
4000 2 Gurvich
8800 3 Gurvich
10200 3 Gurvich
20500 2 Gurvich
26500 1 Gurvich
27852 6 Gurvich

Electron Affinity (eV)
Electron Affinity unc. reference
3.160 0.005 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for BN (boron nitride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BN (boron nitride).

References
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squib reference DOI
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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