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

using model chemistry: CCSD/6-31G(2df,p)

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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-2967.883569
Energy at 298.15K 
HF Energy-2967.561779
Nuclear repulsion energy139.149916
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 CCSD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
Σ 471 445 10.16      

Unscaled Zero Point Vibrational Energy (zpe) 235.6 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 222.7 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 CCSD/6-31G(2df,p)
B
0.16335

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.462
Br2 0.000 0.000 0.668

Atom - Atom Distances (Å)
  S1 Br2
S12.1296
Br22.1296

picture of Sulfur monobromide radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability