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

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-3282.759926
Energy at 298.15K 
HF Energy-3282.723259
Nuclear repulsion energy320.924783
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 MP2=FULL/STO-3G
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 485 431 4.61 17.56 0.15 0.26
2 A1 172 153 3.15 4.73 0.70 0.83
3 B2 485 431 11.33 11.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 571.0 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 507.6 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 MP2=FULL/STO-3G
ABC
0.21128 0.08607 0.06115

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.731
Cl2 0.000 1.674 -0.731
Cl3 0.000 -1.674 -0.731

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.22262.2226
Cl22.22263.3470
Cl32.22263.3470

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 97.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability