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

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 D3H 1A1'
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-26.595412
Energy at 298.15K-26.596852
HF Energy-26.595412
Nuclear repulsion energy7.403404
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' 2584 2472 0.00      
2 A2" 1148 1098 92.26      
3 E' 2722 2604 131.10      
3 E' 2722 2604 131.11      
4 E' 1204 1151 14.20      
4 E' 1204 1151 14.20      

Unscaled Zero Point Vibrational Energy (zpe) 5791.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5540.2 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
7.79619 7.79619 3.89809

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

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
B11.19601.19601.1960
H21.19602.07152.0715
H31.19602.07152.0715
H41.19602.07152.0715

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 B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.018      
2 H 0.006      
3 H 0.006      
4 H 0.006      


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 -0.011 0.000 0.011


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.011 0.000 0.000
y 0.000 -9.011 0.000
z 0.000 0.000 -7.003
Traceless
 xyz
x -1.004 0.000 0.000
y 0.000 -1.004 0.000
z 0.000 0.000 2.009
Polar
3z2-r24.017
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 2.374 0.000 0.000
y 0.000 2.374 0.000
z 0.000 0.000 1.181


<r2> (average value of r2) Å2
<r2> 9.501
(<r2>)1/2 3.082