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

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-26.392918
Energy at 298.15K-26.394380
HF Energy-26.392918
Nuclear repulsion energy7.438383
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 HF/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' 2631 2380 0.00      
2 A2" 1211 1096 125.48      
3 E' 2750 2488 182.74      
3 E' 2750 2488 182.74      
4 E' 1286 1163 26.32      
4 E' 1286 1163 26.32      

Unscaled Zero Point Vibrational Energy (zpe) 5957.3 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 5387.7 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 HF/6-311G*
ABC
7.87003 7.87003 3.93502

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.190 0.000
H3 1.031 -0.595 0.000
H4 -1.031 -0.595 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19031.19031.1903
H21.19032.06172.0617
H31.19032.06172.0617
H41.19032.06172.0617

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.135      
2 H 0.045      
3 H 0.045      
4 H 0.045      


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 0.001 -0.009 0.000 0.009


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.541 0.000 0.000
y 0.000 -9.541 0.000
z 0.000 0.000 -7.170
Traceless
 xyz
x -1.185 0.000 0.000
y 0.000 -1.185 0.000
z 0.000 0.000 2.371
Polar
3z2-r24.741
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 2.567 0.000 0.000
y 0.000 2.567 0.000
z 0.000 0.000 1.241


<r2> (average value of r2) Å2
<r2> 9.716
(<r2>)1/2 3.117