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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-2835.842909
Energy at 298.15K-2835.840689
HF Energy-2835.295122
Nuclear repulsion energy185.012371
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 CCSD/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 1477 1390 840.55      
2 Σ 528 497 1.34      
3 Π 372 350 3.96      
3 Π 372 350 3.96      

Unscaled Zero Point Vibrational Energy (zpe) 1374.8 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1294.0 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 CCSD/cc-pVTZ
B
0.06816

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.586
S2 0.000 0.000 -2.139
Se3 0.000 0.000 1.110

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.55281.6954
S21.55283.2482
Se31.69543.2482

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