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 | -8215.101827 |
Energy at 298.15K | -8215.110387 |
HF Energy | -8214.436175 |
Nuclear repulsion energy | 1124.617166 |
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 | 783 | 744 | 124.13 | |||
2 | A1 | 341 | 324 | 0.04 | |||
3 | A1 | 219 | 208 | 0.11 | |||
4 | E | 703 | 668 | 107.09 | |||
4 | E | 703 | 668 | 107.09 | |||
5 | E | 226 | 215 | 0.13 | |||
5 | E | 226 | 215 | 0.13 | |||
6 | E | 147 | 140 | 0.01 | |||
6 | E | 147 | 140 | 0.01 |
A | B | C |
---|---|---|
0.02915 | 0.02915 | 0.02115 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.303 |
Cl2 | 0.000 | 0.000 | 2.068 |
Br3 | 0.000 | 1.835 | -0.352 |
Br4 | 1.589 | -0.917 | -0.352 |
Br5 | -1.589 | -0.917 | -0.352 |
C1 | Cl2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7654 | 1.9483 | 1.9483 | 1.9483 | Cl2 | 1.7654 | 3.0374 | 3.0374 | 3.0374 | Br3 | 1.9483 | 3.0374 | 3.1780 | 3.1780 | Br4 | 1.9483 | 3.0374 | 3.1780 | 3.1780 | Br5 | 1.9483 | 3.0374 | 3.1780 | 3.1780 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Br3 | 109.651 | Cl2 | C1 | Br4 | 109.651 | |
Cl2 | C1 | Br5 | 109.651 | Br3 | C1 | Br4 | 109.291 | |
Br3 | C1 | Br5 | 109.291 | Br4 | C1 | Br5 | 109.291 |