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

using model chemistry: LSDA/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 LSDA/TZVP
 hartrees
Energy at 0K-1315.288119
Energy at 298.15K-1315.288401
HF Energy-1315.288119
Nuclear repulsion energy188.038311
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 LSDA/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 511 505 10.90      
2 A1 191 189 0.68      
3 B2 495 489 95.04      

Unscaled Zero Point Vibrational Energy (zpe) 598.6 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 591.7 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 LSDA/TZVP
ABC
0.48959 0.09220 0.07759

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.852
Cl2 0.000 1.617 -0.401
Cl3 0.000 -1.617 -0.401

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.04532.0453
Cl22.04533.2337
Cl32.04533.2337

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 104.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.143      
2 Cl -0.072      
3 Cl -0.072      


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 0.440 0.440
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.546 0.000 0.000
y 0.000 -36.917 0.000
z 0.000 0.000 -36.375
Traceless
 xyz
x -2.901 0.000 0.000
y 0.000 1.044 0.000
z 0.000 0.000 1.857
Polar
3z2-r23.714
x2-y2-2.629
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.667 0.000 0.000
y 0.000 8.626 0.000
z 0.000 0.000 4.969


<r2> (average value of r2) Å2
<r2> 129.448
(<r2>)1/2 11.378