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All results from a given calculation for SiH3Br (bromosilane)

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

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=FULLultrafine/6-31G**
 hartrees
Energy at 0K-2862.416196
Energy at 298.15K 
HF Energy-2862.334953
Nuclear repulsion energy150.666081
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=FULLultrafine/6-31G**
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 2309 73.76      
2 A1 979 979 382.83      
3 A1 441 441 40.79      
4 E 2325 2325 127.76      
4 E 2325 2325 127.78      
5 E 977 977 66.49      
5 E 977 977 66.49      
6 E 657 657 22.16      
6 E 657 657 22.16      

Unscaled Zero Point Vibrational Energy (zpe) 5822.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5822.9 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=FULLultrafine/6-31G**
ABC
2.85617 0.14266 0.14266

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.469
Br2 0.000 0.000 0.754
H3 0.000 1.397 -1.939
H4 1.210 -0.699 -1.939
H5 -1.210 -0.699 -1.939

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.22351.47401.47401.4740
Br22.22353.03403.03403.0340
H31.47403.03402.42002.4200
H41.47403.03402.42002.4200
H51.47403.03402.42002.4200

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.580 Br2 Si1 H4 108.580
Br2 Si1 H5 108.580 H3 Si1 H4 110.348
H3 Si1 H5 110.348 H4 Si1 H5 110.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability