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

using model chemistry: B2PLYP=FULL/6-31G**

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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-2835.008108
Energy at 298.15K-2835.005885
HF Energy-2834.861945
Nuclear repulsion energy184.543417
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 B2PLYP=FULL/6-31G**
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 1497 1497 518.46      
2 Σ 528 528 0.01      
3 Π 376 376 2.96      
3 Π 376 376 2.96      

Unscaled Zero Point Vibrational Energy (zpe) 1388.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1388.0 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 B2PLYP=FULL/6-31G**
B
0.06778

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

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 -2.145
Se3 0.000 0.000 1.113

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.56211.6958
S21.56213.2578
Se31.69583.2578

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