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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2863.592687
Energy at 298.15K-2863.598812
HF Energy-2863.198951
Nuclear repulsion energy150.480220
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/aug-cc-pVTZ
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 2281 2183 63.76      
2 A1 947 906 321.12      
3 A1 436 417 43.55      
4 E 2295 2197 89.12      
4 E 2295 2197 89.12      
5 E 967 925 56.08      
5 E 967 925 56.08      
6 E 641 613 16.96      
6 E 641 613 16.96      

Unscaled Zero Point Vibrational Energy (zpe) 5734.6 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 5488.0 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/aug-cc-pVTZ
ABC
2.83977 0.14233 0.14233

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.472
Br2 0.000 0.000 0.755
H3 0.000 1.401 -1.935
H4 1.213 -0.701 -1.935
H5 -1.213 -0.701 -1.935

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.22671.47581.47581.4758
Br22.22673.03313.03313.0331
H31.47583.03312.42702.4270
H41.47583.03312.42702.4270
H51.47583.03312.42702.4270

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.297 Br2 Si1 H4 108.297
Br2 Si1 H5 108.297 H3 Si1 H4 110.620
H3 Si1 H5 110.620 H4 Si1 H5 110.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability