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 | -6103.028328 |
Energy at 298.15K | -6103.034302 |
HF Energy | -6101.797588 |
Nuclear repulsion energy | 857.139405 |
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 | 779 | 741 | 103.69 | |||
2 | A1 | 398 | 378 | 0.05 | |||
3 | A1 | 254 | 241 | 0.04 | |||
4 | A1 | 160 | 153 | 0.02 | |||
5 | A2 | 181 | 172 | 0.00 | |||
6 | B1 | 739 | 703 | 99.55 | |||
7 | B1 | 241 | 229 | 0.02 | |||
8 | B2 | 805 | 765 | 102.28 | |||
9 | B2 | 272 | 259 | 0.12 |
A | B | C |
---|---|---|
0.04624 | 0.03176 | 0.02774 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.392 |
Cl2 | 0.000 | 1.434 | 1.406 |
Cl3 | 0.000 | -1.434 | 1.406 |
Br4 | 1.566 | 0.000 | -0.717 |
Br5 | -1.566 | 0.000 | -0.717 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7563 | 1.7563 | 1.9184 | 1.9184 | Cl2 | 1.7563 | 2.8671 | 3.0024 | 3.0024 | Cl3 | 1.7563 | 2.8671 | 3.0024 | 3.0024 | Br4 | 1.9184 | 3.0024 | 3.0024 | 3.1317 | Br5 | 1.9184 | 3.0024 | 3.0024 | 3.1317 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.418 | Cl2 | C1 | Br4 | 109.499 | |
Cl2 | C1 | Br5 | 109.499 | Cl3 | C1 | Br4 | 109.499 | |
Cl3 | C1 | Br5 | 109.499 | Br4 | C1 | Br5 | 109.415 |