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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -8058.497814 |
Energy at 298.15K | -8058.506885 |
HF Energy | -8057.951266 |
Nuclear repulsion energy | 923.104341 |
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 | 383 | 365 | ||||
2 | A1 | 156 | 149 | ||||
3 | E | 392 | 374 | ||||
3 | E | 392 | 374 | ||||
4 | E | 109 | 104 | ||||
4 | E | 109 | 104 |
A | B | C |
---|---|---|
0.03289 | 0.03289 | 0.01742 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.897 |
Br2 | 0.000 | 2.022 | -0.128 |
Br3 | 1.751 | -1.011 | -0.128 |
Br4 | -1.751 | -1.011 | -0.128 |
P1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
P1 | 2.2666 | 2.2666 | 2.2666 | Br2 | 2.2666 | 3.5016 | 3.5016 | Br3 | 2.2666 | 3.5016 | 3.5016 | Br4 | 2.2666 | 3.5016 | 3.5016 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | P1 | Br3 | 101.147 | Br2 | P1 | Br4 | 101.147 | |
Br3 | P1 | Br4 | 101.147 |