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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-2863.327605
Energy at 298.15K-2863.333710
HF Energy-2863.088464
Nuclear repulsion energy149.724312
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)/6-311G*
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 2235 2152        
2 A1 951 915        
3 A1 426 411        
4 E 2250 2166        
4 E 2250 2166        
5 E 951 916        
5 E 951 916        
6 E 646 622        
6 E 646 622        

Unscaled Zero Point Vibrational Energy (zpe) 5653.4 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 5443.1 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)/6-311G*
ABC
2.81835 0.14088 0.14088

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.479
Br2 0.000 0.000 0.759
H3 0.000 1.407 -1.947
H4 1.218 -0.703 -1.947
H5 -1.218 -0.703 -1.947

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.23811.48221.48221.4822
Br22.23813.04953.04953.0495
H31.48223.04952.43622.4362
H41.48223.04952.43622.4362
H51.48223.04952.43622.4362

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.391 Br2 Si1 H4 108.391
Br2 Si1 H5 108.391 H3 Si1 H4 110.529
H3 Si1 H5 110.529 H4 Si1 H5 110.529
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability