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 | -10328.105310 |
Energy at 298.15K | |
HF Energy | -10327.356456 |
Nuclear repulsion energy | 1442.285815 |
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 | 269 | 258 | ||||
2 | E | 128 | 123 | ||||
2 | E | 128 | 123 | ||||
3 | T2 | 679 | 652 | ||||
3 | T2 | 679 | 652 | ||||
3 | T2 | 679 | 652 | ||||
4 | T2 | 186 | 179 | ||||
4 | T2 | 186 | 179 | ||||
4 | T2 | 186 | 179 |
A | B | C |
---|---|---|
0.02086 | 0.02086 | 0.02086 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
Br2 | 1.131 | 1.131 | 1.131 |
Br3 | -1.131 | -1.131 | 1.131 |
Br4 | -1.131 | 1.131 | -1.131 |
Br5 | 1.131 | -1.131 | -1.131 |
C1 | Br2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.9596 | 1.9596 | 1.9596 | 1.9596 | Br2 | 1.9596 | 3.2000 | 3.2000 | 3.2000 | Br3 | 1.9596 | 3.2000 | 3.2000 | 3.2000 | Br4 | 1.9596 | 3.2000 | 3.2000 | 3.2000 | Br5 | 1.9596 | 3.2000 | 3.2000 | 3.2000 |
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 |