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S2C1
Energy calculated at QCISD(T)/cc-pVTZ
| hartrees |
Energy at 0K | -5183.331491 |
Energy at 298.15K | -5183.336502 |
HF Energy | -5182.684857 |
Nuclear repulsion energy | 326.184155 |
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 QCISD(T)/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.003 |
Br2 |
0.000 |
1.551 |
-0.086 |
Br3 |
0.000 |
-1.551 |
-0.086 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 | | 1.8952 | 1.8952 |
Br2 | 1.8952 | | 3.1028 | Br3 | 1.8952 | 3.1028 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Br3 |
109.891 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
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