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

Listing of experimental data for B3N3H6 (borazine)

Other names
s-Triazaborane; s-Triazatriborine, hexahydro-; Borazole; Borazyne, cyclic trimer; Triborinetriamine; 1,3,5,2,4,6-Triazatriborine, hexahydro-; 1,3,5,2,4,6-triazatriborinane;
INChI SMILES IUPAC name
InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H B1NBNBN1 1,3,5,2,4,6-triazatriborinane
State Conformation
1A1' D3H
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 -512.00   kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation     kJ mol-1 Gurvich
Entropy (298.15K) entropy 287.64   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 16.22   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 93.89   J K-1 mol-1  
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          

Calculated vibrational frequencies for B3N3H6 (borazine).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for B3N3H6 (borazine).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of borazine

Point Group D3h

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 1.436 0.004 1 6 1976Hellwege(II/7)
rHN 1.050 0.020 1 7 1976Hellwege(II/7)
aNBN 117.7 2 1 5 3 1976Hellwege(II/7)
aBNB 121.1 2 4 2 6 1976Hellwege(II/7)
aHNB 119.5 2 6 1 7 1976Hellwege(II/7)
aHBN 121.2 2 2 4 10 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for B3N3H6 (borazine).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
B:N 6
H-N 3
H-B 3

Connectivity
Atom 1 Atom 2
N1 B5
N1 B6
N1 H7
N2 B4
N2 B6
N2 H8
N3 B4
N3 B5
N3 H9
B4 H10
B5 H11
B6 H12

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.880       webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D3h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for B3N3H6 (borazine).

References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
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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