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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-4840.477266
Energy at 298.15K-4840.473103
HF Energy-4840.109535
Nuclear repulsion energy306.203656
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 B2PLYP=FULL/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 374 374 0.00      
2 Σu 1326 1326 460.10      
3 Πu 318 318 6.73      
3 Πu 318 318 6.73      

Unscaled Zero Point Vibrational Energy (zpe) 1167.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1167.7 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 B2PLYP=FULL/6-311G**
B
0.03632

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/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 1.704
Se3 0.000 0.000 -1.704

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.70401.7040
Se21.70403.4080
Se31.70403.4080

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