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All results from a given calculation for SCTe (Carbon sulfide Telluride)

using model chemistry: CCSD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCSD(T)/Def2TZVPP
 hartrees
Energy at 0K-703.194165
Energy at 298.15K 
HF Energy-702.390363
Nuclear repulsion energy131.190247
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 CCSD(T)/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1392 1392        
2 Σ 431 431        
3 Π 318 318        
3 Π 318 318        

Unscaled Zero Point Vibrational Energy (zpe) 1229.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1229.8 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 CCSD(T)/Def2TZVPP
B
0.05189

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.005
S2 0.000 0.000 -2.561
Te3 0.000 0.000 0.904

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.55601.9094
S21.55603.4654
Te31.90943.4654

picture of Carbon sulfide Telluride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Te3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability