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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-2860.897304
Energy at 298.15K-2860.903445
HF Energy-2860.612670
Nuclear repulsion energy150.213414
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 QCISD(T)=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 2328 2328        
2 A1 977 977        
3 A1 440 440        
4 E 2348 2348        
4 E 2348 2348        
5 E 983 983        
5 E 983 983        
6 E 651 651        
6 E 651 651        

Unscaled Zero Point Vibrational Energy (zpe) 5854.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5854.5 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 QCISD(T)=FULL/6-31+G**
ABC
2.86588 0.14163 0.14163

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.476
Br2 0.000 0.000 0.757
H3 0.000 1.395 -1.940
H4 1.208 -0.697 -1.940
H5 -1.208 -0.697 -1.940

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.23281.46981.46981.4698
Br22.23283.03573.03573.0357
H31.46983.03572.41592.4159
H41.46983.03572.41592.4159
H51.46983.03572.41592.4159

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.383 Br2 Si1 H4 108.383
Br2 Si1 H5 108.383 H3 Si1 H4 110.537
H3 Si1 H5 110.537 H4 Si1 H5 110.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability