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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-2850.936007
Energy at 298.15K-2850.942014
HF Energy-2850.901831
Nuclear repulsion energy143.505303
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 B2PLYP=FULL/3-21G
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 2239 2132 58.12      
2 A1 938 893 362.32      
3 A1 365 347 22.37      
4 E 2259 2151 113.49      
4 E 2259 2151 113.48      
5 E 932 888 68.36      
5 E 932 888 68.36      
6 E 619 589 24.43      
6 E 619 589 24.43      

Unscaled Zero Point Vibrational Energy (zpe) 5581.3 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 5313.4 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 B2PLYP=FULL/3-21G
ABC
2.79663 0.12824 0.12824

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.555
Br2 0.000 0.000 0.796
H3 0.000 1.412 -2.025
H4 1.223 -0.706 -2.025
H5 -1.223 -0.706 -2.025

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.35081.48801.48801.4880
Br22.35083.15393.15393.1539
H31.48803.15392.44562.4456
H41.48803.15392.44562.4456
H51.48803.15392.44562.4456

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.389 Br2 Si1 H4 108.389
Br2 Si1 H5 108.389 H3 Si1 H4 110.531
H3 Si1 H5 110.531 H4 Si1 H5 110.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability