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

using model chemistry: MP2/3-21G

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 MP2/3-21G
 hartrees
Energy at 0K-7016.590208
Energy at 298.15K 
HF Energy-7016.367971
Nuclear repulsion energy239.372605
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 MP2/3-21G
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 1345 1284 545.42 0.36 0.10 0.18
2 Σ 419 400 0.00 67.80 0.35 0.52
3 Π 310 296 11.88 0.09 0.75 0.86
3 Π 310 296 11.88 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1192.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1138.1 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 MP2/3-21G
B
0.04897

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.020
S2 0.000 0.000 -2.640
Te3 0.000 0.000 0.930

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.62041.9495
S21.62043.5699
Te31.94953.5699

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