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 | -8208.636456 |
Energy at 298.15K | -8208.645165 |
HF Energy | -8207.516835 |
Nuclear repulsion energy | 1148.381270 |
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 | 805 | 758 | 81.00 | |||
2 | A1 | 358 | 337 | 0.03 | |||
3 | A1 | 232 | 219 | 0.02 | |||
4 | E | 771 | 726 | 68.96 | |||
4 | E | 771 | 726 | 68.97 | |||
5 | E | 233 | 219 | 0.04 | |||
5 | E | 232 | 219 | 0.02 | |||
6 | E | 156 | 147 | 0.01 | |||
6 | E | 156 | 147 | 0.01 |
A | B | C |
---|---|---|
0.03030 | 0.03030 | 0.02219 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.283 |
Cl2 | 0.000 | 0.000 | 2.050 |
Br3 | 0.000 | 1.791 | -0.348 |
Br4 | 1.551 | -0.896 | -0.348 |
Br5 | -1.551 | -0.896 | -0.348 |
C1 | Cl2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7675 | 1.8992 | 1.8993 | 1.8993 | Cl2 | 1.7675 | 2.9937 | 2.9937 | 2.9937 | Br3 | 1.8992 | 2.9937 | 3.1027 | 3.1027 | Br4 | 1.8993 | 2.9937 | 3.1027 | 3.1027 | Br5 | 1.8993 | 2.9937 | 3.1027 | 3.1027 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Br3 | 109.406 | Cl2 | C1 | Br4 | 109.406 | |
Cl2 | C1 | Br5 | 109.406 | Br3 | C1 | Br4 | 109.536 | |
Br3 | C1 | Br5 | 109.536 | Br4 | C1 | Br5 | 109.536 |