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

using model chemistry: CCSD(T)/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD(T)/cc-pCVTZ
 hartrees
Energy at 0K-26.538319
Energy at 298.15K-26.539769
HF Energy-26.400222
Nuclear repulsion energy7.429955
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 CCSD(T)/cc-pCVTZ
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' 2565 2478        
2 A2" 1159 1120        
3 E' 2695 2604        
3 E' 2695 2603        
4 E' 1222 1180        
4 E' 1222 1180        

Unscaled Zero Point Vibrational Energy (zpe) 5778.9 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 5582.4 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 CCSD(T)/cc-pCVTZ
ABC
7.86061 7.86061 3.93030

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

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
Charges, Dipole, Quadrupole and Polarizability