Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1700.729286 |
Energy at 298.15K | |
HF Energy | -1699.861313 |
Nuclear repulsion energy | 799.471443 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 294 | 294 | 0.00 | |||
2 | E | 136 | 136 | 0.00 | |||
2 | E | 136 | 136 | 0.00 | |||
3 | T2 | 769 | 769 | 69.40 | |||
3 | T2 | 769 | 769 | 69.40 | |||
3 | T2 | 769 | 769 | 69.40 | |||
4 | T2 | 199 | 199 | 0.02 | |||
4 | T2 | 199 | 199 | 0.02 | |||
4 | T2 | 199 | 199 | 0.02 |
A | B | C |
---|---|---|
0.02179 | 0.02179 | 0.02179 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
Br2 | 1.107 | 1.107 | 1.107 |
Br3 | -1.107 | -1.107 | 1.107 |
Br4 | -1.107 | 1.107 | -1.107 |
Br5 | 1.107 | -1.107 | -1.107 |
C1 | Br2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.9171 | 1.9171 | 1.9171 | 1.9171 | Br2 | 1.9171 | 3.1307 | 3.1307 | 3.1307 | Br3 | 1.9171 | 3.1307 | 3.1307 | 3.1307 | Br4 | 1.9171 | 3.1307 | 3.1307 | 3.1307 | Br5 | 1.9171 | 3.1307 | 3.1307 | 3.1307 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Br3 | 109.471 | Br2 | C1 | Br4 | 109.471 | |
Br2 | C1 | Br5 | 109.471 | Br3 | C1 | Br4 | 109.471 | |
Br3 | C1 | Br5 | 109.471 | Br4 | C1 | Br5 | 109.471 |