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

using model chemistry: QCISD(T)=FULL/6-31+G**

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)=FULL/6-31+G**
 hartrees
Energy at 0K-3317.022703
Energy at 298.15K 
HF Energy-3316.551232
Nuclear repulsion energy325.651579
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)=FULL/6-31+G**
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 423 423        
2 A1 158 158        
3 B2 411 411        

Unscaled Zero Point Vibrational Energy (zpe) 495.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 495.9 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)=FULL/6-31+G**
ABC
0.23512 0.08484 0.06235

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.693
Cl2 0.000 1.686 -0.693
Cl3 0.000 -1.686 -0.693

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.18252.1825
Cl22.18253.3710
Cl32.18253.3710

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 101.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability