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

using model chemistry: B1B95/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B1B95/cc-pVDZ
 hartrees
Energy at 0K-25.903749
Energy at 298.15K-25.903607
HF Energy-25.903749
Nuclear repulsion energy4.639840
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 B1B95/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2566 2466 10.32      
2 A1 985 947 9.51      
3 B2 2736 2630 112.11      

Unscaled Zero Point Vibrational Energy (zpe) 3143.6 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 3021.6 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 B1B95/cc-pVDZ
ABC
36.16808 7.11405 5.94475

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.084 -0.374
H3 0.000 -1.084 -0.374

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20381.2038
H21.20382.1685
H31.20382.1685

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 128.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.008      
2 H 0.004      
3 H 0.004      


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 -0.461 0.461
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.663 0.000 0.000
y 0.000 -8.153 0.000
z 0.000 0.000 -9.280
Traceless
 xyz
x 2.054 0.000 0.000
y 0.000 -0.181 0.000
z 0.000 0.000 -1.872
Polar
3z2-r2-3.745
x2-y21.490
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.084 0.000 0.000
y 0.000 2.818 0.000
z 0.000 0.000 1.886


<r2> (average value of r2) Å2
<r2> 7.759
(<r2>)1/2 2.785