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 | -6102.869383 |
Energy at 298.15K | -6102.875340 |
HF Energy | -6101.797886 |
Nuclear repulsion energy | 850.376055 |
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 | 781 | 752 | 96.53 | |||
2 | A1 | 393 | 378 | 0.02 | |||
3 | A1 | 250 | 241 | 0.01 | |||
4 | A1 | 159 | 153 | 0.02 | |||
5 | A2 | 179 | 173 | 0.00 | |||
6 | B1 | 741 | 713 | 92.84 | |||
7 | B1 | 239 | 230 | 0.00 | |||
8 | B2 | 808 | 778 | 95.24 | |||
9 | B2 | 270 | 260 | 0.09 |
A | B | C |
---|---|---|
0.04561 | 0.03122 | 0.02728 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.393 |
Cl2 | 0.000 | 1.443 | 1.416 |
Cl3 | 0.000 | -1.443 | 1.416 |
Br4 | 1.580 | 0.000 | -0.722 |
Br5 | -1.580 | 0.000 | -0.722 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7695 | 1.7695 | 1.9336 | 1.9336 | Cl2 | 1.7695 | 2.8870 | 3.0250 | 3.0250 | Cl3 | 1.7695 | 2.8870 | 3.0250 | 3.0250 | Br4 | 1.9336 | 3.0250 | 3.0250 | 3.1605 | Br5 | 1.9336 | 3.0250 | 3.0250 | 3.1605 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.330 | Cl2 | C1 | Br4 | 109.469 | |
Cl2 | C1 | Br5 | 109.469 | Cl3 | C1 | Br4 | 109.469 | |
Cl3 | C1 | Br5 | 109.469 | Br4 | C1 | Br5 | 109.621 |