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All results from a given calculation for SeCl2 (Selenium Dichloride)

using model chemistry: QCISD(T)/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-3319.586214
Energy at 298.15K 
HF Energy-3318.928297
Nuclear repulsion energy328.953541
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(T)/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 425 425        
2 A1 160 160        
3 B2 412 412        

Unscaled Zero Point Vibrational Energy (zpe) 498.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 498.7 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 QCISD(T)/cc-pV(T+d)Z
ABC
0.23885 0.08678 0.06365

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.688
Cl2 0.000 1.667 -0.688
Cl3 0.000 -1.667 -0.688

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.16102.1610
Cl22.16103.3333
Cl32.16103.3333

picture of Selenium Dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Se1 Cl3 100.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability