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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2835.839297
Energy at 298.15K-2835.837060
HF Energy-2835.294687
Nuclear repulsion energy184.676670
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/cc-pVTZ
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 1530 1453 478.98      
2 Σ 528 502 0.08      
3 Π 363 345 5.87      
3 Π 363 345 5.87      

Unscaled Zero Point Vibrational Energy (zpe) 1392.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 1322.3 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/cc-pVTZ
B
0.06787

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.582
S2 0.000 0.000 -2.144
Se3 0.000 0.000 1.112

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.56251.6934
S21.56253.2559
Se31.69343.2559

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