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

using model chemistry: TPSSh/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 TPSSh/6-31G
 hartrees
Energy at 0K-26.607494
Energy at 298.15K-26.608941
HF Energy-26.607494
Nuclear repulsion energy7.423643
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
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' 2583 2485 0.00      
2 A2" 1157 1114 101.61      
3 E' 2719 2616 151.95      
3 E' 2719 2616 152.11      
4 E' 1225 1179 15.53      
4 E' 1225 1179 15.53      

Unscaled Zero Point Vibrational Energy (zpe) 5814.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5594.1 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 TPSSh/6-31G
ABC
7.83887 7.83887 3.91944

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/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 1.193 0.000
H3 1.033 -0.596 0.000
H4 -1.033 -0.596 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19271.19271.1927
H21.19272.06582.0658
H31.19272.06582.0658
H41.19272.06582.0658

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