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 | -8215.486893 |
Energy at 298.15K | -8215.479469 |
HF Energy | -8206.969858 |
Nuclear repulsion energy | 1131.724262 |
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 | 863 | 813 | 106.62 | |||
2 | A1 | 361 | 340 | 0.02 | |||
3 | A1 | 233 | 220 | 0.01 | |||
4 | E | 774 | 729 | 97.57 | |||
4 | E | 774 | 729 | 97.57 | |||
5 | E | 239 | 225 | 0.00 | |||
5 | E | 239 | 225 | 0.00 | |||
6 | E | 162 | 152 | 0.00 | |||
6 | E | 162 | 152 | 0.00 |
A | B | C |
---|---|---|
0.02926 | 0.02926 | 0.02132 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.316 |
Cl2 | 0.000 | 0.000 | 2.072 |
Br3 | 0.000 | 1.828 | -0.354 |
Br4 | 1.583 | -0.914 | -0.354 |
Br5 | -1.583 | -0.914 | -0.354 |
C1 | Cl2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7554 | 1.9466 | 1.9466 | 1.9466 | Cl2 | 1.7554 | 3.0370 | 3.0370 | 3.0370 | Br3 | 1.9466 | 3.0370 | 3.1656 | 3.1656 | Br4 | 1.9466 | 3.0370 | 3.1656 | 3.1656 | Br5 | 1.9466 | 3.0370 | 3.1656 | 3.1656 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Br3 | 109.777 | Cl2 | C1 | Br4 | 109.777 | |
Cl2 | C1 | Br5 | 109.777 | Br3 | C1 | Br4 | 109.163 | |
Br3 | C1 | Br5 | 109.163 | Br4 | C1 | Br5 | 109.163 |