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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-2863.376434
Energy at 298.15K-2863.382562
HF Energy-2863.102461
Nuclear repulsion energy149.307606
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 MP3=FULL/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 2297 2160 58.17      
2 A1 959 901 358.45      
3 A1 436 410 41.36      
4 E 2314 2176 97.77      
4 E 2314 2176 97.77      
5 E 966 909 67.56      
5 E 966 909 67.56      
6 E 645 607 22.30      
6 E 645 607 22.30      

Unscaled Zero Point Vibrational Energy (zpe) 5771.1 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 5426.6 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 MP3=FULL/cc-pVDZ
ABC
2.82102 0.14000 0.14000

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.484
Br2 0.000 0.000 0.761
H3 0.000 1.406 -1.955
H4 1.218 -0.703 -1.955
H5 -1.218 -0.703 -1.955

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.24501.48271.48271.4827
Br22.24503.05843.05843.0584
H31.48273.05842.43502.4350
H41.48273.05842.43502.4350
H51.48273.05842.43502.4350

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.524 Br2 Si1 H4 108.524
Br2 Si1 H5 108.524 H3 Si1 H4 110.401
H3 Si1 H5 110.401 H4 Si1 H5 110.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability