return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/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 HF/STO-3G
 hartrees
Energy at 0K-1302.329244
Energy at 298.15K-1302.329685
HF Energy-1302.329244
Nuclear repulsion energy186.679896
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 HF/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 664 542 19.29      
2 A1 230 187 4.52      
3 B2 687 561 35.59      

Unscaled Zero Point Vibrational Energy (zpe) 789.8 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 644.8 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 HF/STO-3G
ABC
0.43141 0.09521 0.07800

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.907
Cl2 0.000 1.591 -0.427
Cl3 0.000 -1.591 -0.427

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.07672.0767
Cl22.07673.1822
Cl32.07673.1822

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 100.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.409      
2 Cl -0.205      
3 Cl -0.205      


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 2.037 2.037
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.837 0.000 0.000
y 0.000 -38.256 0.000
z 0.000 0.000 -33.316
Traceless
 xyz
x 0.949 0.000 0.000
y 0.000 -4.180 0.000
z 0.000 0.000 3.230
Polar
3z2-r26.461
x2-y23.419
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.189 0.000 0.000
y 0.000 5.279 0.000
z 0.000 0.000 2.430


<r2> (average value of r2) Å2
<r2> 127.607
(<r2>)1/2 11.296