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

using model chemistry: MP4=FULL/aug-cc-pVTZ

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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-4838.405708
Energy at 298.15K-4838.401533
HF Energy-4837.622217
Nuclear repulsion energy305.536966
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 MP4=FULL/aug-cc-pVTZ
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 356 345        
2 Σu 1345 1304        
3 Πu 319 309        
3 Πu 319 309        

Unscaled Zero Point Vibrational Energy (zpe) 1169.7 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 1133.8 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 MP4=FULL/aug-cc-pVTZ
B
0.03617

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

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 1.708
Se3 0.000 0.000 -1.708

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.70771.7077
Se21.70773.4153
Se31.70773.4153

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