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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-2863.597098
Energy at 298.15K-2863.603216
HF Energy-2863.198294
Nuclear repulsion energy150.270111
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 CCSD(T)/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 2267 2210        
2 A1 945 921        
3 A1 434 423        
4 E 2282 2224        
4 E 2282 2224        
5 E 963 939        
5 E 963 939        
6 E 639 623        
6 E 639 623        

Unscaled Zero Point Vibrational Energy (zpe) 5706.4 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 5562.6 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 CCSD(T)/cc-pVTZ
ABC
2.83712 0.14192 0.14192

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.474
Br2 0.000 0.000 0.756
H3 0.000 1.402 -1.940
H4 1.214 -0.701 -1.940
H5 -1.214 -0.701 -1.940

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.22971.47751.47751.4775
Br22.22973.03903.03903.0390
H31.47753.03902.42812.4281
H41.47753.03902.42812.4281
H51.47753.03902.42812.4281

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.409 Br2 Si1 H4 108.409
Br2 Si1 H5 108.409 H3 Si1 H4 110.512
H3 Si1 H5 110.512 H4 Si1 H5 110.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability