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

using model chemistry: B3LYP/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-1318.695472
Energy at 298.15K-1318.695762
HF Energy-1318.695472
Nuclear repulsion energy188.461488
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 B3LYP/aug-cc-pVQZ
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 508 493 8.76      
2 A1 199 192 0.29      
3 B2 495 480 74.41      

Unscaled Zero Point Vibrational Energy (zpe) 600.9 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 582.2 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 B3LYP/aug-cc-pVQZ
ABC
0.48608 0.09305 0.07810

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.855
Cl2 0.000 1.610 -0.402
Cl3 0.000 -1.610 -0.402

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.04232.0423
Cl22.04233.2190
Cl32.04233.2190

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 104.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.394      
2 Cl -0.197      
3 Cl -0.197      


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 0.442 0.442
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.271 0.000 0.000
y 0.000 -36.795 0.000
z 0.000 0.000 -36.276
Traceless
 xyz
x -2.735 0.000 0.000
y 0.000 0.978 0.000
z 0.000 0.000 1.757
Polar
3z2-r23.514
x2-y2-2.476
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.783 0.000 0.000
y 0.000 10.641 0.000
z 0.000 0.000 7.247


<r2> (average value of r2) Å2
<r2> 128.664
(<r2>)1/2 11.343