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

using model chemistry: CID/3-21G*

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 CID/3-21G*
 hartrees
Energy at 0K-7016.858483
Energy at 298.15K 
HF Energy-7016.554346
Nuclear repulsion energy243.399629
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 CID/3-21G*
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 1440 1340 1070.96      
2 Σ 432 402 6.89      
3 Π 324 302 5.67      
3 Π 324 302 5.67      

Unscaled Zero Point Vibrational Energy (zpe) 1260.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1172.6 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 CID/3-21G*
B
0.05087

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.040
S2 0.000 0.000 -2.581
Te3 0.000 0.000 0.914

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.54181.9539
S21.54183.4956
Te31.95393.4956

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