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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: MP3=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2863.401926
Energy at 298.15K-2863.408031
HF Energy-2863.106420
Nuclear repulsion energy148.694138
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 MP3=FULL/aug-cc-pVDZ
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 2291 2291 62.26      
2 A1 935 935 330.06      
3 A1 423 423 41.73      
4 E 2309 2309 85.89      
4 E 2309 2309 85.89      
5 E 959 959 58.16      
5 E 959 959 58.16      
6 E 638 638 16.02      
6 E 638 638 16.02      

Unscaled Zero Point Vibrational Energy (zpe) 5730.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5730.9 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 MP3=FULL/aug-cc-pVDZ
ABC
2.80991 0.13873 0.13873

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.493
Br2 0.000 0.000 0.764
H3 0.000 1.409 -1.950
H4 1.220 -0.704 -1.950
H5 -1.220 -0.704 -1.950

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.25731.48101.48101.4810
Br22.25733.05833.05833.0583
H31.48103.05832.43982.4398
H41.48103.05832.43982.4398
H51.48103.05832.43982.4398

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 107.982 Br2 Si1 H4 107.982
Br2 Si1 H5 107.982 H3 Si1 H4 110.919
H3 Si1 H5 110.919 H4 Si1 H5 110.919
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability