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

using model chemistry: BLYP/TZVP

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/TZVP
 hartrees
Energy at 0K-26.590024
Energy at 298.15K-26.591462
HF Energy-26.590024
Nuclear repulsion energy7.407355
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/TZVP
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' 2514 2508 0.00      
2 A2" 1139 1136 86.61      
3 E' 2641 2635 125.78      
3 E' 2641 2635 125.78      
4 E' 1175 1172 12.70      
4 E' 1175 1172 12.69      

Unscaled Zero Point Vibrational Energy (zpe) 5642.4 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 5628.3 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/TZVP
ABC
7.80451 7.80451 3.90226

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/TZVP

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.195 0.000
H3 1.035 -0.598 0.000
H4 -1.035 -0.598 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19531.19531.1953
H21.19532.07042.0704
H31.19532.07042.0704
H41.19532.07042.0704

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 BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.043      
2 H -0.014      
3 H -0.014      
4 H -0.014      


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 -9.501 0.000 0.000
y 0.000 -9.501 0.000
z 0.000 0.000 -7.266
Traceless
 xyz
x -1.118 0.000 0.000
y 0.000 -1.118 0.000
z 0.000 0.000 2.235
Polar
3z2-r24.470
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 2.737 0.000 0.000
y 0.000 2.737 0.000
z 0.000 0.000 1.370


<r2> (average value of r2) Å2
<r2> 9.755
(<r2>)1/2 3.123