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

using model chemistry: B3LYP/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 B3LYP/TZVP
 hartrees
Energy at 0K-1318.637061
Energy at 298.15K-1318.637317
HF Energy-1318.637061
Nuclear repulsion energy185.464911
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 B3LYP/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 493 476 11.76      
2 A1 193 186 0.62      
3 B2 477 460 82.50      

Unscaled Zero Point Vibrational Energy (zpe) 580.9 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 560.8 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 B3LYP/TZVP
ABC
0.47250 0.08998 0.07558

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.867
Cl2 0.000 1.637 -0.408
Cl3 0.000 -1.637 -0.408

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.07482.0748
Cl22.07483.2734
Cl32.07483.2734

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 104.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.190      
2 Cl -0.095      
3 Cl -0.095      


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 0.642 0.642
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.515 0.000 0.000
y 0.000 -37.248 0.000
z 0.000 0.000 -36.255
Traceless
 xyz
x -2.764 0.000 0.000
y 0.000 0.638 0.000
z 0.000 0.000 2.126
Polar
3z2-r24.253
x2-y2-2.268
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.634 0.000 0.000
y 0.000 8.674 0.000
z 0.000 0.000 5.039


<r2> (average value of r2) Å2
<r2> 132.302
(<r2>)1/2 11.502