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

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-932.381457
Energy at 298.15K-932.381935
HF Energy-931.856502
Nuclear repulsion energy135.978901
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 QCISD(T)/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1101 1077        
2 A' 448 438        
3 A' 273 267        

Unscaled Zero Point Vibrational Energy (zpe) 911.2 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 891.0 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 QCISD(T)/aug-cc-pVDZ
ABC
0.99790 0.14099 0.12353

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.715 -1.177 0.000
S2 0.000 0.836 0.000
O3 1.519 0.829 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.13553.0017
S22.13551.5186
O33.00171.5186

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 109.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability