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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-26.537749
Energy at 298.15K-26.539199
HF Energy-26.400131
Nuclear repulsion energy7.429892
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 QCISD(T)/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' 2564 2433        
2 A2" 1160 1100        
3 E' 2697 2559        
3 E' 2697 2559        
4 E' 1223 1160        
4 E' 1222 1160        

Unscaled Zero Point Vibrational Energy (zpe) 5781.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5484.6 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 QCISD(T)/cc-pVTZ
ABC
7.86047 7.86047 3.93024

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.031 -0.596 0.000
H4 -1.031 -0.596 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19111.19111.1911
H21.19112.06302.0630
H31.19112.06302.0630
H41.19112.06302.0630

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