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All results from a given calculation for BBr3 (Boron tribromide)

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-7742.813854
Energy at 298.15K-7742.822205
HF Energy-7742.030707
Nuclear repulsion energy733.559712
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)/TZVP
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' 282 271        
2 A2" 389 374        
3 E' 817 787        
3 E' 817 787        
4 E' 155 150        
4 E' 155 149        

Unscaled Zero Point Vibrational Energy (zpe) 1307.8 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1258.8 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 CCSD(T)/TZVP
ABC
0.03906 0.03906 0.01953

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Br2 0.000 1.909 0.000
Br3 1.653 -0.955 0.000
Br4 -1.653 -0.955 0.000

Atom - Atom Distances (Å)
  B1 Br2 Br3 Br4
B11.90931.90931.9093
Br21.90933.30703.3070
Br31.90933.30703.3070
Br41.90933.30703.3070

picture of Boron tribromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 B1 Br3 120.000 Br2 B1 Br4 120.000
Br3 B1 Br4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability