All results from a given calculation for SeF4 (Selenium tetrafluoride)
using model chemistry: MP4=FULL/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at MP4=FULL/6-311+G(3df,2p)
| | hartrees |
| Energy at 0K | -2799.393148 |
| Energy at 298.15K | |
| HF Energy | -2797.633099 |
| Nuclear repulsion energy | 473.072655 |
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 MP4=FULL/6-311+G(3df,2p)
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Se1 |
0.000 |
0.000 |
0.325 |
| F2 |
0.000 |
1.774 |
0.148 |
| F3 |
0.000 |
-1.774 |
0.148 |
| F4 |
1.302 |
0.000 |
-0.763 |
| F5 |
-1.302 |
0.000 |
-0.763 |
Atom - Atom Distances (Å)
| |
Se1 |
F2 |
F3 |
F4 |
F5 |
| Se1 | | 1.7829 | 1.7829 | 1.6966 | 1.6966 |
F2 | 1.7829 | | 3.5482 | 2.3814 | 2.3814 | F3 | 1.7829 | 3.5482 | | 2.3814 | 2.3814 | F4 | 1.6966 | 2.3814 | 2.3814 | | 2.6030 | F5 | 1.6966 | 2.3814 | 2.3814 | 2.6030 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
Se1 |
F3 |
168.584 |
|
F2 |
Se1 |
F4 |
86.342 |
| F2 |
Se1 |
F5 |
86.342 |
|
F3 |
Se1 |
F4 |
86.342 |
| F3 |
Se1 |
F5 |
86.342 |
|
F4 |
Se1 |
F5 |
100.192 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability