Jump to
S2C1
Energy calculated at MP2=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -2608.761257 |
Energy at 298.15K | -2608.764020 |
HF Energy | -2608.389095 |
Nuclear repulsion energy | 72.062880 |
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(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.026 |
1.508 |
0.000 |
Br2 |
0.026 |
-0.308 |
0.000 |
H3 |
-1.056 |
1.739 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.8161 | 1.1057 |
Br2 | 1.8161 | | 2.3149 | H3 | 1.1057 | 2.3149 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
102.039 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -2608.761310 |
Energy at 298.15K | -2608.764059 |
HF Energy | -2608.417425 |
Nuclear repulsion energy | 72.328086 |
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(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.020 |
1.472 |
0.000 |
Br2 |
0.020 |
-0.313 |
0.000 |
H3 |
-0.834 |
2.131 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.7857 | 1.0788 |
Br2 | 1.7857 | | 2.5896 | H3 | 1.0788 | 2.5896 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability