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All results from a given calculation for SBr (Sulfur monobromide radical)

using model chemistry: TPSSh/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at TPSSh/STO-3G
 hartrees
Energy at 0K-2939.740121
Energy at 298.15K 
HF Energy-2939.740121
Nuclear repulsion energy135.400159
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 TPSSh/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 527 527 11.91 8.08 0.36 0.53

Unscaled Zero Point Vibrational Energy (zpe) 263.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 263.2 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 TPSSh/STO-3G
B
0.15467

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.502
Br2 0.000 0.000 0.687

Atom - Atom Distances (Å)
  S1 Br2
S12.1886
Br22.1886

picture of Sulfur monobromide radical state 1 conformation 1
More geometry information
Electronic energy levels
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