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All results from a given calculation for ClSO (Sulfur chloride oxide)

using model chemistry: B3PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-923.011752
Energy at 298.15K-923.012181
HF Energy-923.011752
Nuclear repulsion energy131.577039
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 B3PW91/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1050 929 18.84      
2 A' 506 448 42.43      
3 A' 282 249 3.73      

Unscaled Zero Point Vibrational Energy (zpe) 918.6 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 812.9 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 B3PW91/STO-3G
ABC
0.82300 0.13795 0.11815

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.750 -1.180 0.000
S2 0.000 0.887 0.000
O3 1.593 0.734 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.19833.0256
S22.19831.6007
O33.02561.6007

picture of Sulfur chloride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 O3 104.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.277      
2 S 0.436      
3 O -0.159      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.442 2.490 0.000 2.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.886 -1.250 0.000
y -1.250 -27.207 0.000
z 0.000 0.000 -26.587
Traceless
 xyz
x -1.990 -1.250 0.000
y -1.250 0.529 0.000
z 0.000 0.000 1.460
Polar
3z2-r22.920
x2-y2-1.679
xy-1.250
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.871 1.533 0.000
y 1.533 3.435 0.000
z 0.000 0.000 0.407


<r2> (average value of r2) Å2
<r2> 87.639
(<r2>)1/2 9.362