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

using model chemistry: wB97X-D/6-31G**

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 wB97X-D/6-31G**
 hartrees
Energy at 0K-2969.857419
Energy at 298.15K 
HF Energy-2969.857419
Nuclear repulsion energy138.731198
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 wB97X-D/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 Σ 488 488 12.95 14.44 0.29 0.46

Unscaled Zero Point Vibrational Energy (zpe) 243.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 243.9 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 wB97X-D/6-31G**
B
0.16237

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.466
Br2 0.000 0.000 0.670

Atom - Atom Distances (Å)
  S1 Br2
S12.1361
Br22.1361

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