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

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-25.918465
Energy at 298.15K-25.918319
HF Energy-25.918465
Nuclear repulsion energy4.650319
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 B97D3/6-31+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 A1 2527 2484 17.81      
2 A1 964 947 8.26      
3 B2 2694 2647 126.71      

Unscaled Zero Point Vibrational Energy (zpe) 3092.3 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 3039.1 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 B97D3/6-31+G**
ABC
38.04696 7.07670 5.96687

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.146
H2 0.000 1.087 -0.364
H3 0.000 -1.087 -0.364

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20081.2008
H21.20082.1742
H31.20082.1742

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 128.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.015      
2 H 0.007      
3 H 0.007      


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 -0.556 0.556
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.773 0.000 0.000
y 0.000 -8.406 0.000
z 0.000 0.000 -9.606
Traceless
 xyz
x 2.233 0.000 0.000
y 0.000 -0.216 0.000
z 0.000 0.000 -2.017
Polar
3z2-r2-4.034
x2-y21.632
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.078 0.000 0.000
y 0.000 2.802 0.000
z 0.000 0.000 2.359


<r2> (average value of r2) Å2
<r2> 7.895
(<r2>)1/2 2.810