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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-7016.898575
Energy at 298.15K 
HF Energy-7016.553009
Nuclear repulsion energy242.127462
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 1428 1359 530.58 2.09 0.01 0.01
2 Σ 434 413 0.49 62.59 0.30 0.46
3 Π 307 292 8.34 0.17 0.75 0.86
3 Π 307 292 8.34 0.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1237.9 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1177.6 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 MP2/3-21G*
B
0.05027

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 -1.033
S2 0.000 0.000 -2.600
Te3 0.000 0.000 0.919

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.56641.9523
S21.56643.5187
Te31.95233.5187

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