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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-4837.782008
Energy at 298.15K-4837.777915
HF Energy-4837.440168
Nuclear repulsion energy308.988742
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 CID/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 398 370 0.00      
2 Σu 1355 1259 959.30      
3 Πu 339 315 5.32      
3 Πu 339 315 5.32      

Unscaled Zero Point Vibrational Energy (zpe) 1216.2 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1130.0 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 CID/6-311G*
B
0.03699

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.689
Se3 0.000 0.000 -1.689

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.68861.6886
Se21.68863.3773
Se31.68863.3773

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