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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-2863.365886
Energy at 298.15K-2863.372007
HF Energy-2863.102452
Nuclear repulsion energy149.055397
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/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 2272 2174 57.41      
2 A1 955 914 356.09      
3 A1 434 415 41.44      
4 E 2289 2189 96.85      
4 E 2289 2189 96.85      
5 E 962 921 67.49      
5 E 962 921 67.49      
6 E 643 615 22.01      
6 E 643 615 22.01      

Unscaled Zero Point Vibrational Energy (zpe) 5724.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5476.6 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/cc-pVDZ
ABC
2.81293 0.13951 0.13951

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.487
Br2 0.000 0.000 0.762
H3 0.000 1.408 -1.957
H4 1.219 -0.704 -1.957
H5 -1.219 -0.704 -1.957

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.24911.48441.48441.4844
Br22.24913.06253.06253.0625
H31.48443.06252.43852.4385
H41.48443.06252.43852.4385
H51.48443.06252.43852.4385

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.480 Br2 Si1 H4 108.480
Br2 Si1 H5 108.480 H3 Si1 H4 110.444
H3 Si1 H5 110.444 H4 Si1 H5 110.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability