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

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-1318.601060
Energy at 298.15K-1318.601198
HF Energy-1318.601060
Nuclear repulsion energy175.236131
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 B1B95/6-31G
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 453 432 7.61      
2 A1 159 152 1.04      
3 B2 446 426 49.31      

Unscaled Zero Point Vibrational Energy (zpe) 528.9 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 504.4 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 B1B95/6-31G
ABC
0.41436 0.08090 0.06768

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.926
Cl2 0.000 1.726 -0.436
Cl3 0.000 -1.726 -0.436

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.19862.1986
Cl22.19863.4522
Cl32.19863.4522

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 103.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.219      
2 Cl -0.110      
3 Cl -0.110      


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 1.017 1.017
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.667 0.000 0.000
y 0.000 -39.105 0.000
z 0.000 0.000 -36.722
Traceless
 xyz
x -1.753 0.000 0.000
y 0.000 -0.911 0.000
z 0.000 0.000 2.663
Polar
3z2-r25.327
x2-y2-0.561
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.618 0.000 0.000
y 0.000 9.864 0.000
z 0.000 0.000 5.060


<r2> (average value of r2) Å2
<r2> 145.522
(<r2>)1/2 12.063