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

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-1318.450529
Energy at 298.15K-1318.450857
HF Energy-1318.450529
Nuclear repulsion energy189.439721
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 M06-2X/6-31+G**
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 534 508 13.59      
2 A1 202 192 1.06      
3 B2 521 496 71.81      

Unscaled Zero Point Vibrational Energy (zpe) 627.9 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 597.9 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 M06-2X/6-31+G**
ABC
0.46985 0.09572 0.07952

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.870
Cl2 0.000 1.587 -0.409
Cl3 0.000 -1.587 -0.409

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.03802.0380
Cl22.03803.1738
Cl32.03803.1738

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 102.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.149      
2 Cl -0.074      
3 Cl -0.074      


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 0.666 0.666
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.562 0.000 0.000
y 0.000 -37.750 0.000
z 0.000 0.000 -36.743
Traceless
 xyz
x -2.315 0.000 0.000
y 0.000 0.403 0.000
z 0.000 0.000 1.912
Polar
3z2-r23.825
x2-y2-1.812
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.896 0.000 0.000
y 0.000 8.603 0.000
z 0.000 0.000 5.463


<r2> (average value of r2) Å2
<r2> 127.155
(<r2>)1/2 11.276