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

using model chemistry: B2PLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-928.525290
Energy at 298.15K-928.525696
HF Energy-928.438655
Nuclear repulsion energy125.669126
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 B2PLYP/3-21G
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' 1034 1034 105.06      
2 A' 446 446 78.32      
3 A' 231 231 3.42      

Unscaled Zero Point Vibrational Energy (zpe) 855.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 855.9 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 B2PLYP/3-21G
ABC
0.91061 0.11716 0.10380

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.750 -1.315 0.000
S2 0.000 0.914 0.000
O3 1.594 0.966 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.35203.2707
S22.35201.5950
O33.27071.5950

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 110.455
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.273      
2 S 0.651      
3 O -0.378      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.416 2.568 0.000 2.601
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.632 -2.150 0.000
y -2.150 -31.129 0.000
z 0.000 0.000 -30.685
Traceless
 xyz
x -2.725 -2.150 0.000
y -2.150 1.029 0.000
z 0.000 0.000 1.695
Polar
3z2-r23.391
x2-y2-2.503
xy-2.150
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.803 2.528 0.000
y 2.528 6.976 0.000
z 0.000 0.000 1.355


<r2> (average value of r2) Å2
<r2> 99.997
(<r2>)1/2 10.000