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

using model chemistry: CCSD=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 CCSD=FULL/cc-pVTZ-PP
 hartrees
Energy at 0K-702.997151
Energy at 298.15K 
HF Energy-702.393964
Nuclear repulsion energy131.700685
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=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 1417 1417 875.23      
2 Σ 441 441 3.15      
3 Π 333 333 7.31      
3 Π 333 333 7.31      

Unscaled Zero Point Vibrational Energy (zpe) 1261.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1261.7 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 CCSD=FULL/cc-pVTZ-PP
B
0.05226

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.007
S2 0.000 0.000 -2.551
Te3 0.000 0.000 0.901

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.54451.9076
S21.54453.4521
Te31.90763.4521

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