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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-26.608391
Energy at 298.15K-26.609836
HF Energy-26.608391
Nuclear repulsion energy7.431396
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/cc-pVTZ
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' 2547 2435 0.00      
2 A2" 1144 1093 84.17      
3 E' 2678 2560 129.39      
3 E' 2678 2560 130.54      
4 E' 1206 1153 12.51      
4 E' 1206 1153 12.59      

Unscaled Zero Point Vibrational Energy (zpe) 5729.1 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5477.0 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/cc-pVTZ
ABC
7.85612 7.85612 3.92806

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.191 0.000
H3 1.032 -0.596 0.000
H4 -1.032 -0.596 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19141.19141.1914
H21.19142.06362.0636
H31.19142.06362.0636
H41.19142.06362.0636

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.169      
2 H 0.056      
3 H 0.056      
4 H 0.056      


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 -9.313 0.000 0.000
y 0.000 -9.313 0.000
z 0.000 0.000 -7.170
Traceless
 xyz
x -1.071 0.000 0.000
y 0.000 -1.071 0.000
z 0.000 0.000 2.143
Polar
3z2-r24.285
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 2.738 0.000 0.000
y 0.000 2.743 0.000
z 0.000 0.000 1.827


<r2> (average value of r2) Å2
<r2> 9.629
(<r2>)1/2 3.103