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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2862.430263
Energy at 298.15K-2862.436390
HF Energy-2862.348026
Nuclear repulsion energy150.244296
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/6-31+G**
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 2309 2196 75.70      
2 A1 968 921 407.53      
3 A1 434 413 45.94      
4 E 2326 2212 120.15      
4 E 2326 2212 120.15      
5 E 977 929 67.59      
5 E 977 929 67.59      
6 E 647 615 19.43      
6 E 647 615 19.43      

Unscaled Zero Point Vibrational Energy (zpe) 5805.4 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5520.9 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 B2PLYP=FULL/6-31+G**
ABC
2.85343 0.14177 0.14177

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.475
Br2 0.000 0.000 0.756
H3 0.000 1.398 -1.940
H4 1.211 -0.699 -1.940
H5 -1.211 -0.699 -1.940

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.23131.47321.47321.4732
Br22.23133.03723.03723.0372
H31.47323.03722.42122.4212
H41.47323.03722.42122.4212
H51.47323.03722.42122.4212

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.403 Br2 Si1 H4 108.403
Br2 Si1 H5 108.403 H3 Si1 H4 110.518
H3 Si1 H5 110.518 H4 Si1 H5 110.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability