Jump to
S2C1
Energy calculated at MP2=FULL/6-31G**
| hartrees |
Energy at 0K | -5177.923667 |
Energy at 298.15K | -5177.928688 |
HF Energy | -5177.523109 |
Nuclear repulsion energy | 327.002265 |
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 MP2=FULL/6-31G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.009 |
Br2 |
0.000 |
1.546 |
-0.086 |
Br3 |
0.000 |
-1.546 |
-0.086 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 | | 1.8944 | 1.8944 |
Br2 | 1.8944 | | 3.0916 | Br3 | 1.8944 | 3.0916 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Br3 |
109.371 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G**
| hartrees |
Energy at 0K | -5177.904127 |
Energy at 298.15K | -5177.909175 |
HF Energy | -5177.539385 |
Nuclear repulsion energy | 317.414352 |
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 MP2=FULL/6-31G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.753 |
Br2 |
0.000 |
1.648 |
-0.065 |
Br3 |
0.000 |
-1.648 |
-0.065 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 | | 1.8400 | 1.8400 |
Br2 | 1.8400 | | 3.2969 | Br3 | 1.8400 | 3.2969 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability