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 | -6097.813189 |
Energy at 298.15K | -6097.819185 |
HF Energy | -6096.933981 |
Nuclear repulsion energy | 854.513830 |
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 | 796 | 752 | 95.00 | |||
2 | A1 | 397 | 376 | 0.00 | |||
3 | A1 | 255 | 241 | 0.00 | |||
4 | A1 | 165 | 156 | 0.02 | |||
5 | A2 | 183 | 173 | 0.00 | |||
6 | B1 | 764 | 723 | 86.09 | |||
7 | B1 | 243 | 229 | 0.04 | |||
8 | B2 | 813 | 768 | 98.94 | |||
9 | B2 | 275 | 260 | 0.05 |
A | B | C |
---|---|---|
0.04576 | 0.03160 | 0.02764 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.385 |
Cl2 | 0.000 | 1.445 | 1.412 |
Cl3 | 0.000 | -1.445 | 1.412 |
Br4 | 1.567 | 0.000 | -0.719 |
Br5 | -1.567 | 0.000 | -0.719 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7729 | 1.7729 | 1.9164 | 1.9164 | Cl2 | 1.7729 | 2.8895 | 3.0139 | 3.0139 | Cl3 | 1.7729 | 2.8895 | 3.0139 | 3.0139 | Br4 | 1.9164 | 3.0139 | 3.0139 | 3.1339 | Br5 | 1.9164 | 3.0139 | 3.0139 | 3.1339 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.156 | Cl2 | C1 | Br4 | 109.494 | |
Cl2 | C1 | Br5 | 109.494 | Cl3 | C1 | Br4 | 109.494 | |
Cl3 | C1 | Br5 | 109.494 | Br4 | C1 | Br5 | 109.695 |