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All results from a given calculation for CSe2 (Carbon diselenide)

using model chemistry: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1A1
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-4833.454605
Energy at 298.15K-4833.450520
HF Energy-4832.989325
Nuclear repulsion energy307.522538
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(T)=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 Σg 388 377        
2 Σu 1382 1341        
3 Πu 351 340        
3 Πu 351 340        

Unscaled Zero Point Vibrational Energy (zpe) 1235.2 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 1199.0 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(T)=FULL/6-31G*
B
0.03664

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Se2 0.000 0.000 1.697
Se3 0.000 0.000 -1.697

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.69661.6966
Se21.69663.3933
Se31.69663.3933

picture of Carbon diselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 Se3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability