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

using model chemistry: CCD/cc-pVDZ

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 CCD/cc-pVDZ
 hartrees
Energy at 0K-4837.862023
Energy at 298.15K-4837.857914
HF Energy-4837.462706
Nuclear repulsion energy307.108916
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 CCD/cc-pVDZ
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 393 376 0.00      
2 Σu 1368 1309 752.29      
3 Πu 332 318 5.57      
3 Πu 332 318 5.57      

Unscaled Zero Point Vibrational Energy (zpe) 1212.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1160.4 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 CCD/cc-pVDZ
B
0.03654

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

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 1.699
Se3 0.000 0.000 -1.699

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.69901.6990
Se21.69903.3979
Se31.69903.3979

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