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

using model chemistry: MP2/LANL2DZ

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 MP2/LANL2DZ
 hartrees
Energy at 0K-55.746819
Energy at 298.15K 
HF Energy-55.539056
Nuclear repulsion energy27.038530
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 MP2/LANL2DZ
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 1343 1294 478.50 1.32 0.01 0.01
2 Σ 419 404 0.04 56.80 0.37 0.54
3 Π 292 281 13.43 0.61 0.75 0.86
3 Π 292 281 13.43 0.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1173.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1130.0 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 MP2/LANL2DZ
B
0.04979

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.997
S2 0.000 0.000 -2.621
Te3 0.000 0.000 0.922

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.62371.9188
S21.62373.5425
Te31.91883.5425

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