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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-2862.588785
Energy at 298.15K 
HF Energy-2861.877005
Nuclear repulsion energy126.720598
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 MP2=FULL/6-311G*
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' 2093 1982 290.17 238.35 0.42 0.59
2 A' 823 780 61.08 30.32 0.74 0.85
3 A' 416 394 81.90 21.18 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 1665.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1577.8 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 MP2=FULL/6-311G*
ABC
7.63748 0.15637 0.15324

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 1.572 0.000
Br2 0.030 -0.678 0.000
H3 -1.480 1.704 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.24961.5157
Br22.24962.8197
H31.51572.8197

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 94.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability