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

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-25.759553
Energy at 298.15K-25.759430
HF Energy-25.759553
Nuclear repulsion energy4.723001
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/6-311+G(3df,2p)
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 2674 2429 25.44      
2 A1 1100 999 18.45      
3 B2 2819 2561 131.40      

Unscaled Zero Point Vibrational Energy (zpe) 3296.0 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2994.8 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/6-311+G(3df,2p)
ABC
36.52767 7.41326 6.16257

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.062 -0.372
H3 0.000 -1.062 -0.372

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18281.1828
H21.18282.1243
H31.18282.1243

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 127.790
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.249      
2 H 0.124      
3 H 0.124      


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 -0.468 0.468
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.613 0.000 0.000
y 0.000 -8.458 0.000
z 0.000 0.000 -9.528
Traceless
 xyz
x 2.380 0.000 0.000
y 0.000 -0.387 0.000
z 0.000 0.000 -1.992
Polar
3z2-r2-3.985
x2-y21.845
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.688 0.000 0.000
y 0.000 2.783 0.000
z 0.000 0.000 2.785


<r2> (average value of r2) Å2
<r2> 7.765
(<r2>)1/2 2.786