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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-2860.499361
Energy at 298.15K-2860.505420
HF Energy-2860.410564
Nuclear repulsion energy144.700001
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 MP2/6-31G
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 2221 2125 77.41      
2 A1 942 901 403.22      
3 A1 393 376 27.23      
4 E 2254 2156 143.70      
4 E 2254 2156 143.70      
5 E 944 903 71.97      
5 E 944 903 71.97      
6 E 640 612 32.65      
6 E 640 612 32.65      

Unscaled Zero Point Vibrational Energy (zpe) 5615.7 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 5373.1 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 MP2/6-31G
ABC
2.73670 0.13090 0.13090

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.540
Br2 0.000 0.000 0.787
H3 0.000 1.427 -1.991
H4 1.236 -0.714 -1.991
H5 -1.236 -0.714 -1.991

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.32731.49671.49671.4967
Br22.32733.12283.12283.1228
H31.49673.12282.47222.4722
H41.49673.12282.47222.4722
H51.49673.12282.47222.4722

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 107.506 Br2 Si1 H4 107.506
Br2 Si1 H5 107.506 H3 Si1 H4 111.363
H3 Si1 H5 111.363 H4 Si1 H5 111.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability