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

using model chemistry: LSDA/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-1315.345338
Energy at 298.15K-1315.345765
HF Energy-1315.345338
Nuclear repulsion energy191.885622
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/aug-cc-pV(T+d)Z
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 533 533 7.50      
2 A1 198 198 0.28      
3 B2 521 521 77.47      

Unscaled Zero Point Vibrational Energy (zpe) 625.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 625.9 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 LSDA/aug-cc-pV(T+d)Z
ABC
0.50443 0.09642 0.08095

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.839
Cl2 0.000 1.581 -0.395
Cl3 0.000 -1.581 -0.395

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.00582.0058
Cl22.00583.1622
Cl32.00583.1622

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 104.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.191      
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 0.271 0.271
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.238 0.000 0.000
y 0.000 -36.200 0.000
z 0.000 0.000 -36.221
Traceless
 xyz
x -3.027 0.000 0.000
y 0.000 1.529 0.000
z 0.000 0.000 1.498
Polar
3z2-r22.996
x2-y2-3.038
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.830 0.000 0.000
y 0.000 10.571 0.000
z 0.000 0.000 7.178


<r2> (average value of r2) Å2
<r2> 124.816
(<r2>)1/2 11.172