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

using model chemistry: B3LYP/SDD

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/SDD
 hartrees
Energy at 0K-1318.486586
Energy at 298.15K-1318.486663
HF Energy-1318.486586
Nuclear repulsion energy171.102240
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/SDD
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 429 412 5.20      
2 A1 146 140 0.68      
3 B2 427 411 38.55      

Unscaled Zero Point Vibrational Energy (zpe) 500.9 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 481.6 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 B3LYP/SDD
ABC
0.39497 0.07713 0.06453

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.948
Cl2 0.000 1.768 -0.446
Cl3 0.000 -1.768 -0.446

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.25172.2517
Cl22.25173.5355
Cl32.25173.5355

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 103.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.212      
2 Cl -0.106      
3 Cl -0.106      


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 1.082 1.082
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.661 0.000 0.000
y 0.000 -38.733 0.000
z 0.000 0.000 -36.360
Traceless
 xyz
x -2.115 0.000 0.000
y 0.000 -0.722 0.000
z 0.000 0.000 2.837
Polar
3z2-r25.673
x2-y2-0.929
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.126 0.000 0.000
y 0.000 10.080 0.000
z 0.000 0.000 4.869


<r2> (average value of r2) Å2
<r2> 151.304
(<r2>)1/2 12.301