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

using model chemistry: PBEPBE/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 PBEPBE/cc-pV(T+d)Z
 hartrees
Energy at 0K-1318.102590
Energy at 298.15K-1318.102877
HF Energy-1318.102590
Nuclear repulsion energy188.943036
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 PBEPBE/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 509 506 8.59      
2 A1 194 193 0.26      
3 B2 496 492 82.84      

Unscaled Zero Point Vibrational Energy (zpe) 599.6 cm-1
Scaled (by 0.9926) Zero Point Vibrational Energy (zpe) 595.1 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 PBEPBE/cc-pV(T+d)Z
ABC
0.49895 0.09276 0.07822

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.844
Cl2 0.000 1.612 -0.397
Cl3 0.000 -1.612 -0.397

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.03432.0343
Cl22.03433.2241
Cl32.03433.2241

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 104.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.132      
2 Cl -0.066      
3 Cl -0.066      


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 0.316 0.316
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.046 0.000 0.000
y 0.000 -35.999 0.000
z 0.000 0.000 -35.867
Traceless
 xyz
x -3.113 0.000 0.000
y 0.000 1.457 0.000
z 0.000 0.000 1.656
Polar
3z2-r23.312
x2-y2-3.047
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.895 0.000 0.000
y 0.000 9.456 0.000
z 0.000 0.000 5.815


<r2> (average value of r2) Å2
<r2> 128.198
(<r2>)1/2 11.322