All results from a given calculation for SeF4 (Selenium tetrafluoride)
using model chemistry: CCSD/Def2TZVPP
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD/Def2TZVPP
| | hartrees |
| Energy at 0K | -2799.003499 |
| Energy at 298.15K | |
| HF Energy | -2797.711263 |
| Nuclear repulsion energy | 479.606465 |
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 CCSD/Def2TZVPP
Geometric Data calculated at CCSD/Def2TZVPP
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Se1 |
0.000 |
0.000 |
0.324 |
| F2 |
0.000 |
1.748 |
0.132 |
| F3 |
0.000 |
-1.748 |
0.132 |
| F4 |
1.290 |
0.000 |
-0.744 |
| F5 |
-1.290 |
0.000 |
-0.744 |
Atom - Atom Distances (Å)
| |
Se1 |
F2 |
F3 |
F4 |
F5 |
| Se1 | | 1.7585 | 1.7585 | 1.6748 | 1.6748 |
F2 | 1.7585 | | 3.4959 | 2.3423 | 2.3423 | F3 | 1.7585 | 3.4959 | | 2.3423 | 2.3423 | F4 | 1.6748 | 2.3423 | 2.3423 | | 2.5804 | F5 | 1.6748 | 2.3423 | 2.3423 | 2.5804 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
Se1 |
F3 |
167.436 |
|
F2 |
Se1 |
F4 |
85.999 |
| F2 |
Se1 |
F5 |
85.999 |
|
F3 |
Se1 |
F4 |
85.999 |
| F3 |
Se1 |
F5 |
85.999 |
|
F4 |
Se1 |
F5 |
100.773 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability