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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -6097.228422 |
Energy at 298.15K | -6097.234376 |
HF Energy | -6096.560563 |
Nuclear repulsion energy | 844.819046 |
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 | 785 | 742 | 113.16 | |||
2 | A1 | 396 | 374 | 0.39 | |||
3 | A1 | 253 | 239 | 0.02 | |||
4 | A1 | 165 | 156 | 0.00 | |||
5 | A2 | 186 | 175 | 0.00 | |||
6 | B1 | 713 | 673 | 106.32 | |||
7 | B1 | 240 | 227 | 0.01 | |||
8 | B2 | 838 | 791 | 113.29 | |||
9 | B2 | 275 | 260 | 0.01 |
A | B | C |
---|---|---|
0.04500 | 0.03087 | 0.02693 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.419 |
Cl2 | 0.000 | 1.451 | 1.425 |
Cl3 | 0.000 | -1.451 | 1.425 |
Br4 | 1.590 | 0.000 | -0.728 |
Br5 | -1.590 | 0.000 | -0.728 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7659 | 1.7659 | 1.9601 | 1.9601 | Cl2 | 1.7659 | 2.9029 | 3.0442 | 3.0442 | Cl3 | 1.7659 | 2.9029 | 3.0442 | 3.0442 | Br4 | 1.9601 | 3.0442 | 3.0442 | 3.1792 | Br5 | 1.9601 | 3.0442 | 3.0442 | 3.1792 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 110.559 | Cl2 | C1 | Br4 | 109.467 | |
Cl2 | C1 | Br5 | 109.467 | Cl3 | C1 | Br4 | 109.467 | |
Cl3 | C1 | Br5 | 109.467 | Br4 | C1 | Br5 | 108.380 |