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

using model chemistry: MP3=FULL/cc-pVTZ-PP

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 MP3=FULL/cc-pVTZ-PP
 hartrees
Energy at 0K-702.992504
Energy at 298.15K 
HF Energy-702.393984
Nuclear repulsion energy132.282708
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 MP3=FULL/cc-pVTZ-PP
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 1455 1455 907.77      
2 Σ 455 455 3.82      
3 Π 336 336 8.56      
3 Π 336 336 8.56      

Unscaled Zero Point Vibrational Energy (zpe) 1291.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1291.1 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 MP3=FULL/cc-pVTZ-PP
B
0.05273

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ-PP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.001
S2 0.000 0.000 -2.540
Te3 0.000 0.000 0.897

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.53851.8984
S21.53853.4369
Te31.89843.4369

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