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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-2969.698442
Energy at 298.15K 
HF Energy-2969.698442
Nuclear repulsion energy127.085403
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 BLYP/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 374 371 6.49 19.99 0.37 0.54

Unscaled Zero Point Vibrational Energy (zpe) 186.7 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 185.3 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 BLYP/6-31G
B
0.13626

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.600
Br2 0.000 0.000 0.732

Atom - Atom Distances (Å)
  S1 Br2
S12.3318
Br22.3318

picture of Sulfur monobromide radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.005      
2 Br -0.005      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.314 0.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.192 0.000 0.000
y 0.000 -30.463 0.000
z 0.000 0.000 -29.441
Traceless
 xyz
x -3.239 0.000 0.000
y 0.000 0.853 0.000
z 0.000 0.000 2.386
Polar
3z2-r24.772
x2-y2-2.728
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 79.086
(<r2>)1/2 8.893