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

using model chemistry: QCISD/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 QCISD/TZVP
 hartrees
Energy at 0K-4838.104888
Energy at 298.15K-4838.100702
HF Energy-4837.520921
Nuclear repulsion energy307.281437
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 QCISD/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 375 358 0.00      
2 Σu 1294 1236 648.35      
3 Πu 309 295 8.03      
3 Πu 309 295 8.03      

Unscaled Zero Point Vibrational Energy (zpe) 1142.6 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 1091.6 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 QCISD/TZVP
B
0.03658

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.698
Se3 0.000 0.000 -1.698

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.69801.6980
Se21.69803.3960
Se31.69803.3960

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