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

using model chemistry: MP2=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-3319.667874
Energy at 298.15K 
HF Energy-3318.929180
Nuclear repulsion energy333.008607
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/daug-cc-pVTZ
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 450 450 9.77 19.33 0.07 0.13
2 A1 167 167 0.67 4.60 0.60 0.75
3 B2 432 432 49.10 5.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 524.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 524.3 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/daug-cc-pVTZ
ABC
0.23987 0.08991 0.06540

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.686
Cl2 0.000 1.637 -0.686
Cl3 0.000 -1.637 -0.686

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.13662.1366
Cl22.13663.2747
Cl32.13663.2747

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 100.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability