return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-25.919106
Energy at 298.15K-25.918968
HF Energy-25.919106
Nuclear repulsion energy4.674733
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 B3PW91/6-31G*
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 2606 2493 9.06      
2 A1 1015 971 12.80      
3 B2 2766 2646 119.12      

Unscaled Zero Point Vibrational Energy (zpe) 3192.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3054.7 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 B3PW91/6-31G*
ABC
35.71124 7.26588 6.03748

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.073 -0.376
H3 0.000 -1.073 -0.376

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19501.1950
H21.19502.1457
H31.19502.1457

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 127.733
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.021      
2 H 0.011      
3 H 0.011      


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 -0.362 0.362
CHELPG        
AIM        
ESP 0.000 0.000 -0.165 0.165


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.407 0.000 0.000
y 0.000 -8.030 0.000
z 0.000 0.000 -8.823
Traceless
 xyz
x 2.019 0.000 0.000
y 0.000 -0.415 0.000
z 0.000 0.000 -1.604
Polar
3z2-r2-3.209
x2-y21.623
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.763 0.000 0.000
y 0.000 2.487 0.000
z 0.000 0.000 1.504


<r2> (average value of r2) Å2
<r2> 7.540
(<r2>)1/2 2.746