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

using model chemistry: QCISD(T)/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-1317.206368
Energy at 298.15K-1317.206795
HF Energy-1316.569992
Nuclear repulsion energy189.889985
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-pV(T+d)Z
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 522 522        
2 A1 204 204        
3 B2 520 520        

Unscaled Zero Point Vibrational Energy (zpe) 622.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 622.7 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-pV(T+d)Z
ABC
0.47630 0.09583 0.07978

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.864
Cl2 0.000 1.586 -0.406
Cl3 0.000 -1.586 -0.406

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.03192.0319
Cl22.03193.1720
Cl32.03193.1720

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 102.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability