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Experimental data for B3N3H6 (borazine)

22 02 02 11 45
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 INChIKey SMILES IUPAC name
InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H BGECDVWSWDRFSP-UHFFFAOYSA-N 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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

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)
rNH 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
0 1   1A1'

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
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1' D3h True           D3h 0 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for B3N3H6 (borazine).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1' D3h True       D3h 0 1

Calculated electric quadrupole moments for B3N3H6 (borazine).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
8.000   HCP_Polar

Calculated electric dipole polarizability 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  
HCP_Polar TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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