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All results from a given calculation for BH3 (boron trihydride)

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-26.598311
Energy at 298.15K-26.599753
HF Energy-26.598311
Nuclear repulsion energy 
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 wB97X-D/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' 2574 2441 0.00      
2 A2" 1144 1085 97.82      
3 E' 2709 2570 137.81      
3 E' 2709 2570 138.85      
4 E' 1216 1154 15.09      
4 E' 1216 1154 15.17      

Unscaled Zero Point Vibrational Energy (zpe) 5784.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5486.8 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 wB97X-D/6-31G*
ABC
7.79715 7.79715 3.89857

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.196 0.000
H3 1.036 -0.598 0.000
H4 -1.036 -0.598 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19591.19591.1959
H21.19592.07132.0713
H31.19592.07132.0713
H41.19592.07132.0713

picture of boron trihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 120.000 H2 B1 H4 120.000
H3 B1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.002      
2 H 0.001      
3 H 0.001      
4 H 0.001      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.061 0.000 0.000
y 0.000 -9.061 0.000
z 0.000 0.000 -6.999
Traceless
 xyz
x -1.031 0.000 0.000
y 0.000 -1.031 0.000
z 0.000 0.000 2.062
Polar
3z2-r24.124
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.382 0.000 0.000
y 0.000 2.386 0.000
z 0.000 0.000 1.168


<r2> (average value of r2) Å2
<r2> 9.520
(<r2>)1/2 3.086