Jump to
S2C1
Energy calculated at MP4/aug-cc-pVDZ
| hartrees |
Energy at 0K | -5182.980706 |
Energy at 298.15K | -5182.985682 |
HF Energy | -5182.528633 |
Nuclear repulsion energy | 322.402540 |
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/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.020 |
Br2 |
0.000 |
1.568 |
-0.087 |
Br3 |
0.000 |
-1.568 |
-0.087 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 | | 1.9201 | 1.9201 |
Br2 | 1.9201 | | 3.1368 | Br3 | 1.9201 | 3.1368 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Br3 |
109.542 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4/aug-cc-pVDZ
| hartrees |
Energy at 0K | -5182.951414 |
Energy at 298.15K | -5182.956445 |
HF Energy | -5182.543019 |
Nuclear repulsion energy | 313.777596 |
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/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.736 |
Br2 |
0.000 |
1.672 |
-0.063 |
Br3 |
0.000 |
-1.672 |
-0.063 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 | | 1.8531 | 1.8531 |
Br2 | 1.8531 | | 3.3441 | Br3 | 1.8531 | 3.3441 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability