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All results from a given calculation for SCl (sulfur monochloride)

using model chemistry: PBEPBEultrafine/6-31+G**

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 PBEPBEultrafine/6-31+G**
 hartrees
Energy at 0K-857.951523
Energy at 298.15K-857.951186
HF Energy-857.951523
Nuclear repulsion energy71.124796
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 PBEPBEultrafine/6-31+G**
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 544 538 22.46      

Unscaled Zero Point Vibrational Energy (zpe) 272.0 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 268.9 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 PBEPBEultrafine/6-31+G**
B
0.24646

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.043
Cl2 0.000 0.000 0.981

Atom - Atom Distances (Å)
  S1 Cl2
S12.0237
Cl22.0237

picture of sulfur monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.013      
2 Cl 0.013      


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 0.042 0.042
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.358 0.000 0.000
y 0.000 -24.691 0.000
z 0.000 0.000 -23.931
Traceless
 xyz
x -3.047 0.000 0.000
y 0.000 0.953 0.000
z 0.000 0.000 2.094
Polar
3z2-r24.187
x2-y2-2.667
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.868 0.000 0.000
y 0.000 2.459 0.000
z 0.000 0.000 6.536


<r2> (average value of r2) Å2
<r2> 49.575
(<r2>)1/2 7.041