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

using model chemistry: MP3=FULL/TZVP

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 MP3=FULL/TZVP
 hartrees
Energy at 0K-4838.219775
Energy at 298.15K-4838.215653
HF Energy-4837.521393
Nuclear repulsion energy309.583544
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 MP3=FULL/TZVP
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 396 370 0.00      
2 Σu 1354 1264 792.35      
3 Πu 325 304 10.06      
3 Πu 325 304 10.06      

Unscaled Zero Point Vibrational Energy (zpe) 1200.3 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1120.7 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 MP3=FULL/TZVP
B
0.03713

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

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 1.685
Se3 0.000 0.000 -1.685

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.68541.6854
Se21.68543.3708
Se31.68543.3708

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