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

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1315.337207
Energy at 298.15K-1315.337527
HF Energy-1315.337207
Nuclear repulsion energy190.664665
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/cc-pVTZ
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 531 525 8.76      
2 A1 195 193 0.34      
3 B2 518 512 82.59      

Unscaled Zero Point Vibrational Energy (zpe) 621.7 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 615.0 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 LSDA/cc-pVTZ
ABC
0.49638 0.09532 0.07996

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.846
Cl2 0.000 1.590 -0.398
Cl3 0.000 -1.590 -0.398

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.01902.0190
Cl22.01903.1804
Cl32.01903.1804

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 103.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.116      
2 Cl -0.058      
3 Cl -0.058      


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 0.304 0.304
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.157 0.000 0.000
y 0.000 -36.161 0.000
z 0.000 0.000 -35.997
Traceless
 xyz
x -3.078 0.000 0.000
y 0.000 1.416 0.000
z 0.000 0.000 1.661
Polar
3z2-r23.323
x2-y2-2.996
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.810 0.000 0.000
y 0.000 9.233 0.000
z 0.000 0.000 5.768


<r2> (average value of r2) Å2
<r2> 125.992
(<r2>)1/2 11.225