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

using model chemistry: PBEPBEultrafine/aug-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 PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-1318.100117
Energy at 298.15K-1318.100390
HF Energy-1318.100117
Nuclear repulsion energy187.816849
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 PBEPBEultrafine/aug-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 504 498 7.16      
2 A1 191 189 0.24      
3 B2 488 483 79.01      

Unscaled Zero Point Vibrational Energy (zpe) 591.7 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 585.1 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
0.48901 0.09194 0.07739

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.852
Cl2 0.000 1.619 -0.401
Cl3 0.000 -1.619 -0.401

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.04762.0476
Cl22.04763.2382
Cl32.04763.2382

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 104.510
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.209      
2 Cl -0.105      
3 Cl -0.105      


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 0.367 0.367
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.302 0.000 0.000
y 0.000 -36.504 0.000
z 0.000 0.000 -36.206
Traceless
 xyz
x -2.947 0.000 0.000
y 0.000 1.250 0.000
z 0.000 0.000 1.697
Polar
3z2-r23.394
x2-y2-2.798
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.828 0.000 0.000
y 0.000 10.882 0.000
z 0.000 0.000 7.244


<r2> (average value of r2) Å2
<r2> 129.547
(<r2>)1/2 11.382