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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-26.618067
Energy at 298.15K-26.619515
HF Energy-26.618067
Nuclear repulsion energy7.424295
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 TPSSh/6-31G(2df,p)
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' 2577 2487 0.00      
2 A2" 1168 1127 89.47      
3 E' 2711 2616 130.72      
3 E' 2711 2616 130.91      
4 E' 1224 1181 14.82      
4 E' 1224 1181 14.83      

Unscaled Zero Point Vibrational Energy (zpe) 5806.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 5603.7 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 TPSSh/6-31G(2df,p)
ABC
7.84025 7.84025 3.92013

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.193 0.000
H3 1.033 -0.596 0.000
H4 -1.033 -0.596 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19261.19261.1926
H21.19262.06562.0656
H31.19262.06562.0656
H41.19262.06562.0656

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