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All results from a given calculation for SCl2 (Sulfur dichloride)

using model chemistry: PBEPBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/TZVP
 hartrees
Energy at 0K-1318.053861
Energy at 298.15K-1318.054098
HF Energy-1318.053861
Nuclear repulsion energy185.350664
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 PBEPBE/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 487 481 10.28      
2 A1 188 186 0.57      
3 B2 468 463 92.49      

Unscaled Zero Point Vibrational Energy (zpe) 571.4 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 565.0 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 PBEPBE/TZVP
ABC
0.48171 0.08915 0.07523

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.859
Cl2 0.000 1.644 -0.404
Cl3 0.000 -1.644 -0.404

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.07332.0733
Cl22.07333.2886
Cl32.07333.2886

picture of Sulfur dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 S1 Cl3 104.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.158      
2 Cl -0.079      
3 Cl -0.079      


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 0.504 0.504
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.471 0.000 0.000
y 0.000 -36.866 0.000
z 0.000 0.000 -36.211
Traceless
 xyz
x -2.932 0.000 0.000
y 0.000 0.974 0.000
z 0.000 0.000 1.958
Polar
3z2-r23.916
x2-y2-2.604
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.662 0.000 0.000
y 0.000 8.905 0.000
z 0.000 0.000 5.014


<r2> (average value of r2) Å2
<r2> 132.710
(<r2>)1/2 11.520