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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-26.572999
Energy at 298.15K-26.574435
HF Energy-26.572999
Nuclear repulsion energy7.378647
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 BLYP/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' 2525 2506 0.00      
2 A2" 1134 1125 83.78      
3 E' 2661 2641 133.05      
3 E' 2661 2641 133.06      
4 E' 1182 1173 12.08      
4 E' 1182 1173 12.07      

Unscaled Zero Point Vibrational Energy (zpe) 5672.2 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 5629.1 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 BLYP/6-31G
ABC
7.74414 7.74414 3.87207

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 1.200 0.000
H3 1.039 -0.600 0.000
H4 -1.039 -0.600 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.20001.20001.2000
H21.20002.07842.0784
H31.20002.07842.0784
H41.20002.07842.0784

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 BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.074      
2 H -0.025      
3 H -0.025      
4 H -0.025      


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 -9.074 0.000 0.000
y 0.000 -9.074 0.000
z 0.000 0.000 -7.022
Traceless
 xyz
x -1.026 0.000 0.000
y 0.000 -1.026 0.000
z 0.000 0.000 2.052
Polar
3z2-r24.103
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 2.366 0.000 0.000
y 0.000 2.366 0.000
z 0.000 0.000 1.141


<r2> (average value of r2) Å2
<r2> 9.560
(<r2>)1/2 3.092