All results from a given calculation for SeF4 (Selenium tetrafluoride)
using model chemistry: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -2799.203012 |
| Energy at 298.15K | |
| HF Energy | -2797.740035 |
| Nuclear repulsion energy | 478.390503 |
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/aug-cc-pVTZ
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Se1 |
0.000 |
0.000 |
0.327 |
| F2 |
0.000 |
1.753 |
0.137 |
| F3 |
0.000 |
-1.753 |
0.137 |
| F4 |
1.285 |
0.000 |
-0.755 |
| F5 |
-1.285 |
0.000 |
-0.755 |
Atom - Atom Distances (Å)
| |
Se1 |
F2 |
F3 |
F4 |
F5 |
| Se1 | | 1.7629 | 1.7629 | 1.6799 | 1.6799 |
F2 | 1.7629 | | 3.5051 | 2.3489 | 2.3489 | F3 | 1.7629 | 3.5051 | | 2.3489 | 2.3489 | F4 | 1.6799 | 2.3489 | 2.3489 | | 2.5699 | F5 | 1.6799 | 2.3489 | 2.3489 | 2.5699 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
Se1 |
F3 |
167.587 |
|
F2 |
Se1 |
F4 |
86.006 |
| F2 |
Se1 |
F5 |
86.006 |
|
F3 |
Se1 |
F4 |
86.006 |
| F3 |
Se1 |
F5 |
86.006 |
|
F4 |
Se1 |
F5 |
99.795 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability