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All results from a given calculation for BH2 (boron dihydride)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-25.382895
Energy at 298.15K-25.382763
Nuclear repulsion energy4.736852
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 LSDA/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2880 2579 0.10      
2 A1 1157 1036 19.03      
3 B2 3083 2761 10.15      

Unscaled Zero Point Vibrational Energy (zpe) 3559.5 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 3187.5 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 LSDA/STO-3G
ABC
32.04567 7.71017 6.21487

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.159
H2 0.000 1.041 -0.397
H3 0.000 -1.041 -0.397

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18051.1805
H21.18052.0830
H31.18052.0830

picture of boron dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 123.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.049      
2 H -0.025      
3 H -0.025      


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 -0.006 0.006
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.536 0.000 0.000
y 0.000 -7.249 0.000
z 0.000 0.000 -7.079
Traceless
 xyz
x 1.628 0.000 0.000
y 0.000 -0.942 0.000
z 0.000 0.000 -0.686
Polar
3z2-r2-1.373
x2-y21.713
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.009 0.000 0.000
y 0.000 0.956 0.000
z 0.000 0.000 0.544


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000