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All results from a given calculation for SCSe (Carbon sulfide selenide)

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
 hartrees
Energy at 0K-2833.352483
Energy at 298.15K-2833.350458
HF Energy-2832.973846
Nuclear repulsion energy185.771945
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 MP3/6-31+G**
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 1542 1435 892.22      
2 Σ 556 517 0.90      
3 Π 471 438 5.90      
3 Π 471 438 5.90      

Unscaled Zero Point Vibrational Energy (zpe) 1519.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1413.9 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 MP3/6-31+G**
B
0.06872

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.583
S2 0.000 0.000 -2.130
Se3 0.000 0.000 1.105

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.54691.6881
S21.54693.2351
Se31.68813.2351

picture of Carbon sulfide selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Se3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability