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S1C2
Energy calculated at MP4=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -758.764042 |
Energy at 298.15K | -758.764458 |
HF Energy | -757.575606 |
Nuclear repulsion energy | 179.432177 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at MP4=FULL/cc-pVTZ
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
0.000 |
F2 |
0.000 |
1.767 |
0.000 |
F3 |
1.531 |
-0.884 |
0.000 |
F4 |
-1.531 |
-0.884 |
0.000 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
Cl1 | | 1.7673 | 1.7673 | 1.7673 |
F2 | 1.7673 | | 3.0611 | 3.0611 | F3 | 1.7673 | 3.0611 | | 3.0611 | F4 | 1.7673 | 3.0611 | 3.0611 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
F3 |
120.000 |
|
F2 |
Cl1 |
F4 |
120.000 |
F3 |
Cl1 |
F4 |
120.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -758.782074 |
Energy at 298.15K | -758.783396 |
HF Energy | -757.654070 |
Nuclear repulsion energy | 193.982473 |
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/cc-pVTZ
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