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II.A.3. (XII.A.1.)

Listing of experimental geometry data for B2H6 (Diborane)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
2.65569 0.60646 0.55728
Rotational Constants from Gurvich
Calculated rotational constants for B2H6 (Diborane).

Point Group D2h

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rBB 1.763 1 2 Gurvich
rBH 1.200 1 5 Gurvich outer H
rBH 1.320 1 3 Gurvich bridging
aHBH 121 5 1 6 Gurvich outer H
aHBH 96.2 3 1 4 Gurvich bridging H
aBHB 83.8 1 3 2 Gurvich from symmetry
aHBH 109.2 3 1 5 Gurvich from symmetry
picture of Diborane

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-B 8

Atom x (Å) y (Å) z (Å)
B1 0.8800 0.0000 0.0000
B2 -0.8800 0.0000 0.0000
H3 0.0000 0.0000 0.9800
H4 0.0000 0.0000 -0.9800
H5 1.4618 1.0495 0.0000
H6 1.4618 -1.0495 0.0000
H7 -1.4618 1.0495 0.0000
H8 -1.4618 -1.0495 0.0000

Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B11.76001.31711.31711.20001.20002.56622.5662
B21.76001.31711.31712.56622.56621.20001.2000
H31.31711.31711.96002.04912.04912.04912.0491
H41.31711.31711.96002.04912.04912.04912.0491
H51.20002.56622.04912.04912.09912.92353.5991
H61.20002.56622.04912.04912.09913.59912.9235
H72.56621.20002.04912.04912.92353.59912.0991
H82.56621.20002.04912.04913.59912.92352.0991

Calculated geometries for B2H6 (Diborane).


References
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squib reference DOI
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

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