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

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-1304.014626
Energy at 298.15K-1304.014842
HF Energy-1304.014626
Nuclear repulsion energy179.292195
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 BLYP/STO-3G
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 546 505 10.11      
2 A1 182 169 2.46      
3 B2 540 499 45.55      

Unscaled Zero Point Vibrational Energy (zpe) 633.9 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 586.5 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 BLYP/STO-3G
ABC
0.42183 0.08566 0.07120

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.918
Cl2 0.000 1.677 -0.432
Cl3 0.000 -1.677 -0.432

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.15302.1530
Cl22.15303.3550
Cl32.15303.3550

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 102.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.341      
2 Cl -0.170      
3 Cl -0.170      


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 1.790 1.790
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.900 0.000 0.000
y 0.000 -37.140 0.000
z 0.000 0.000 -32.597
Traceless
 xyz
x -0.032 0.000 0.000
y 0.000 -3.391 0.000
z 0.000 0.000 3.423
Polar
3z2-r26.846
x2-y22.240
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.144 0.000 0.000
y 0.000 5.852 0.000
z 0.000 0.000 2.442


<r2> (average value of r2) Å2
<r2> 137.277
(<r2>)1/2 11.717