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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-2860.812770
Energy at 298.15K-2860.818909
HF Energy-2860.595613
Nuclear repulsion energy150.105939
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 CCD/6-31G*
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 2295 2172 70.53      
2 A1 969 917 373.86      
3 A1 445 421 41.97      
4 E 2316 2193 123.55      
4 E 2316 2193 123.55      
5 E 968 916 64.98      
5 E 968 916 64.98      
6 E 662 627 23.52      
6 E 662 627 23.52      

Unscaled Zero Point Vibrational Energy (zpe) 5800.8 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5490.4 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 CCD/6-31G*
ABC
2.80993 0.14173 0.14173

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.474
Br2 0.000 0.000 0.756
H3 0.000 1.409 -1.943
H4 1.220 -0.704 -1.943
H5 -1.220 -0.704 -1.943

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.23081.48461.48461.4846
Br22.23083.04503.04503.0450
H31.48463.04502.43982.4398
H41.48463.04502.43982.4398
H51.48463.04502.43982.4398

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.408 Br2 Si1 H4 108.408
Br2 Si1 H5 108.408 H3 Si1 H4 110.513
H3 Si1 H5 110.513 H4 Si1 H5 110.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability