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

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-25.923838
Energy at 298.15K-25.923696
HF Energy-25.923838
Nuclear repulsion energy4.678764
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 B3PW91/6-311G*
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 2561 2465 9.83      
2 A1 987 950 11.81      
3 B2 2727 2625 111.46      

Unscaled Zero Point Vibrational Energy (zpe) 3137.4 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 3020.4 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 B3PW91/6-311G*
ABC
36.53058 7.24458 6.04563

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.074 -0.372
H3 0.000 -1.074 -0.372

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19391.1939
H21.19392.1489
H31.19392.1489

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 128.311
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.178      
2 H 0.089      
3 H 0.089      


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 -0.447 0.447
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.691 0.000 0.000
y 0.000 -8.302 0.000
z 0.000 0.000 -9.352
Traceless
 xyz
x 2.136 0.000 0.000
y 0.000 -0.281 0.000
z 0.000 0.000 -1.855
Polar
3z2-r2-3.710
x2-y21.611
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.019 0.000 0.000
y 0.000 2.847 0.000
z 0.000 0.000 1.923


<r2> (average value of r2) Å2
<r2> 7.764
(<r2>)1/2 2.786