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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-3319.472022
Energy at 298.15K-3319.467026
HF Energy-3316.533049
Nuclear repulsion energy329.737971
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 HF/6-31G*
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 464 437 17.05 31.79 0.14 0.24
2 A1 185 174 1.39 6.07 0.66 0.79
3 B2 452 426 59.70 19.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 550.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 518.5 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 MP2=FULL/6-31G*
ABC
0.23641 0.08628 0.06321

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.691
Cl2 0.000 1.671 -0.691
Cl3 0.000 -1.671 -0.691

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.16922.1692
Cl22.16923.3429
Cl32.16923.3429

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 100.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability