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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-2848.549552
Energy at 298.15K 
HF Energy-2848.327055
Nuclear repulsion energy128.289392
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 CCD/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2115 2023 226.06      
2 A' 834 798 68.72      
3 A' 454 434 68.41      

Unscaled Zero Point Vibrational Energy (zpe) 1701.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1627.4 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 CCD/3-21G*
ABC
7.61007 0.16054 0.15723

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 1.550 0.000
Br2 0.030 -0.669 0.000
H3 -1.483 1.709 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.21901.5218
Br22.21902.8188
H31.52182.8188

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 95.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability