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

using model chemistry: CCD/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 CCD/Def2TZVPP
 hartrees
Energy at 0K-703.148294
Energy at 298.15K 
HF Energy-702.391026
Nuclear repulsion energy132.177626
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 CCD/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 1428 1428 963.97      
2 Σ 448 448 4.04      
3 Π 334 334 7.91      
3 Π 334 334 7.91      

Unscaled Zero Point Vibrational Energy (zpe) 1272.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1272.2 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 CCD/Def2TZVPP
B
0.05266

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.000
S2 0.000 0.000 -2.542
Te3 0.000 0.000 0.898

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.54181.8979
S21.54183.4397
Te31.89793.4397

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