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

using model chemistry: B1B95/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 B1B95/aug-cc-pVTZ
 hartrees
Energy at 0K-1318.798895
Energy at 298.15K-1318.799243
HF Energy-1318.798895
Nuclear repulsion energy190.862342
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 B1B95/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 539 517 9.19      
2 A1 204 195 0.38      
3 B2 529 507 72.32      

Unscaled Zero Point Vibrational Energy (zpe) 636.0 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 609.6 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 B1B95/aug-cc-pVTZ
ABC
0.48941 0.09614 0.08035

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/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 1.583 -0.401
Cl3 0.000 -1.583 -0.401

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.01922.0192
Cl22.01923.1668
Cl32.01923.1668

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 103.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.178      
2 Cl -0.089      
3 Cl -0.089      


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 0.399 0.399
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.904 0.000 0.000
y 0.000 -36.313 0.000
z 0.000 0.000 -35.936
Traceless
 xyz
x -2.779 0.000 0.000
y 0.000 1.107 0.000
z 0.000 0.000 1.672
Polar
3z2-r23.344
x2-y2-2.591
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.558 0.000 0.000
y 0.000 10.157 0.000
z 0.000 0.000 6.988


<r2> (average value of r2) Å2
<r2> 125.465
(<r2>)1/2 11.201