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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at G3
 hartrees
Energy at 0K-26.567508
Energy at 298.15K-26.563667
HF Energy-26.390007
Nuclear repulsion energy7.454051
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 HF/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' 2693 2537 0.00      
2 A2" 1225 1154 137.14      
3 E' 2814 2651 174.89      
3 E' 2814 2651 174.89      
4 E' 1305 1230 29.72      
4 E' 1305 1230 29.72      

Unscaled Zero Point Vibrational Energy (zpe) 6077.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5726.5 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 MP2=FULL/6-31G*
ABC
7.86173 7.86173 3.93086

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.191 0.000
H3 1.031 -0.595 0.000
H4 -1.031 -0.595 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19101.19101.1910
H21.19102.06282.0628
H31.19102.06282.0628
H41.19102.06282.0628

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