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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-25.920639
Energy at 298.15K-25.920501
HF Energy-25.920639
Nuclear repulsion energy4.679315
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 2596 2488 8.67      
2 A1 1010 968 11.55      
3 B2 2757 2643 113.39      

Unscaled Zero Point Vibrational Energy (zpe) 3181.4 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 3049.0 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
36.11072 7.26520 6.04833

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 -0.374
H3 0.000 -1.073 -0.374

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19381.1938
H21.19382.1458
H31.19382.1458

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 127.986
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 0.033      
2 H -0.017      
3 H -0.017      


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 -0.358 0.358
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.405 0.000 0.000
y 0.000 -8.013 0.000
z 0.000 0.000 -8.812
Traceless
 xyz
x 2.007 0.000 0.000
y 0.000 -0.405 0.000
z 0.000 0.000 -1.602
Polar
3z2-r2-3.205
x2-y21.608
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.784 0.000 0.000
y 0.000 2.502 0.000
z 0.000 0.000 1.526


<r2> (average value of r2) Å2
<r2> 7.530
(<r2>)1/2 2.744