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

using model chemistry: CID/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 CID/cc-pVTZ
 hartrees
Energy at 0K-26.530637
Energy at 298.15K-26.532090
HF Energy-26.400155
Nuclear repulsion energy7.450772
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 CID/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' 2592 2401 0.00      
2 A2" 1173 1087 88.11      
3 E' 2725 2525 133.58      
3 E' 2725 2525 133.58      
4 E' 1238 1147 17.58      
4 E' 1238 1147 17.58      

Unscaled Zero Point Vibrational Energy (zpe) 5845.5 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 5415.8 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 CID/cc-pVTZ
ABC
7.89627 7.89627 3.94814

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.188 0.000
H3 1.029 -0.594 0.000
H4 -1.029 -0.594 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.18841.18841.1884
H21.18842.05832.0583
H31.18842.05832.0583
H41.18842.05832.0583

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