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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-2860.855507
Energy at 298.15K-2860.861634
HF Energy-2860.595581
Nuclear repulsion energy150.276957
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/6-31G*
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 2281 2281        
2 A1 963 963        
3 A1 445 445        
4 E 2301 2301        
4 E 2301 2301        
5 E 958 958        
5 E 958 958        
6 E 657 657        
6 E 657 657        

Unscaled Zero Point Vibrational Energy (zpe) 5759.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5759.9 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 QCISD(T)=FULL/6-31G*
ABC
2.81029 0.14210 0.14210

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.472
Br2 0.000 0.000 0.755
H3 0.000 1.409 -1.944
H4 1.220 -0.704 -1.944
H5 -1.220 -0.704 -1.944

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.22721.48571.48571.4857
Br22.22723.04523.04523.0452
H31.48573.04522.43972.4397
H41.48573.04522.43972.4397
H51.48573.04522.43972.4397

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.548 Br2 Si1 H4 108.548
Br2 Si1 H5 108.548 H3 Si1 H4 110.379
H3 Si1 H5 110.379 H4 Si1 H5 110.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability