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All results from a given calculation for HBBH (Diborane(2))

using model chemistry: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3ΣG
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-50.425492
Energy at 298.15K-50.425556
HF Energy-50.425492
Nuclear repulsion energy15.430301
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 2932 2651 0.00      
2 Σg 1335 1207 0.00      
3 Σu 2892 2615 57.24      
4 Πg 554 501 0.00      
4 Πg 554 501 0.00      
5 Πu 659 596 0.32      
5 Πu 659 596 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 4793.0 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 4333.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/6-31+G**
B
0.84674

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.752
B2 0.000 0.000 -0.752
H3 0.000 0.000 1.923
H4 0.000 0.000 -1.923

Atom - Atom Distances (Å)
  B1 B2 H3 H4
B11.50431.17082.6750
B21.50432.67501.1708
H31.17082.67503.8458
H42.67501.17083.8458

picture of Diborane(2) state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 H4 180.000 B2 B1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.038      
2 B -0.038      
3 H 0.038      
4 H 0.038      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.321 0.000 0.000
y 0.000 -14.321 0.000
z 0.000 0.000 -12.995
Traceless
 xyz
x -0.663 0.000 0.000
y 0.000 -0.663 0.000
z 0.000 0.000 1.326
Polar
3z2-r22.653
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.965 0.000 0.000
y 0.000 2.965 0.000
z 0.000 0.000 7.915


<r2> (average value of r2) Å2
<r2> 21.721
(<r2>)1/2 4.661