All results from a given calculation for SeCl2 (Selenium Dichloride)
using model chemistry: QCISD(T)=FULL/cc-pVQZ
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/cc-pVQZ
| hartrees |
Energy at 0K | -3319.904234 |
Energy at 298.15K | |
HF Energy | -3318.938999 |
Nuclear repulsion energy | 330.896163 |
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/cc-pVQZ
Geometric Data calculated at QCISD(T)=FULL/cc-pVQZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.687 |
Cl2 |
0.000 |
1.653 |
-0.687 |
Cl3 |
0.000 |
-1.653 |
-0.687 |
Atom - Atom Distances (Å)
|
Se1 |
Cl2 |
Cl3 |
Se1 | | 2.1491 | 2.1491 |
Cl2 | 2.1491 | | 3.3065 | Cl3 | 2.1491 | 3.3065 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
Se1 |
Cl3 |
100.579 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability