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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-25.740540
Energy at 298.15K-25.740402
HF Energy-25.740540
Nuclear repulsion energy4.695398
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/LANL2DZ
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 2666 2400 34.65      
2 A1 1009 908 24.33      
3 B2 2838 2554 175.97      

Unscaled Zero Point Vibrational Energy (zpe) 3256.8 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 2930.8 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/LANL2DZ
ABC
38.29172 7.23389 6.08445

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.145
H2 0.000 1.075 -0.363
H3 0.000 -1.075 -0.363

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18931.1893
H21.18932.1505
H31.18932.1505

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 129.394
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.086      
2 H 0.043      
3 H 0.043      


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 -0.584 0.584
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.688 0.000 0.000
y 0.000 -8.431 0.000
z 0.000 0.000 -9.455
Traceless
 xyz
x 2.255 0.000 0.000
y 0.000 -0.359 0.000
z 0.000 0.000 -1.896
Polar
3z2-r2-3.792
x2-y21.743
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.739 0.000 0.000
y 0.000 2.025 0.000
z 0.000 0.000 1.336


<r2> (average value of r2) Å2
<r2> 7.798
(<r2>)1/2 2.792