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

using model chemistry: CCD/6-311G*

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 CCD/6-311G*
 hartrees
Energy at 0K-4837.829277
Energy at 298.15K-4837.825150
HF Energy-4837.439917
Nuclear repulsion energy307.685229
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 CCD/6-311G*
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 391 373 0.00      
2 Σu 1344 1284 866.50      
3 Πu 328 314 6.06      
3 Πu 328 314 6.06      

Unscaled Zero Point Vibrational Energy (zpe) 1195.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1142.1 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 CCD/6-311G*
B
0.03668

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

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 1.696
Se3 0.000 0.000 -1.696

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.69581.6958
Se21.69583.3916
Se31.69583.3916

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