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

using model chemistry: LSDA/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-1315.281801
Energy at 298.15K-1315.282105
HF Energy-1315.281801
Nuclear repulsion energy188.581960
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-pVDZ
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 524 518 6.86      
2 A1 191 189 0.28      
3 B2 508 503 79.59      

Unscaled Zero Point Vibrational Energy (zpe) 611.9 cm-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 604.9 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-pVDZ
ABC
0.48291 0.09345 0.07830

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.858
Cl2 0.000 1.606 -0.404
Cl3 0.000 -1.606 -0.404

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.04212.0421
Cl22.04213.2120
Cl32.04213.2120

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 103.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ 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 0.353 0.353
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.713 0.000 0.000
y 0.000 -36.257 0.000
z 0.000 0.000 -36.111
Traceless
 xyz
x -3.529 0.000 0.000
y 0.000 1.655 0.000
z 0.000 0.000 1.874
Polar
3z2-r23.749
x2-y2-3.456
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.534 0.000 0.000
y 0.000 10.486 0.000
z 0.000 0.000 6.928


<r2> (average value of r2) Å2
<r2> 128.337
(<r2>)1/2 11.329