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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -3107.393461 |
| Energy at 298.15K | -3107.396896 |
| HF Energy | -3106.684232 |
| Nuclear repulsion energy | 230.673222 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 729 | 694 | 0.89 | |||
| 2 | A' | 586 | 557 | 1.66 | |||
| 3 | A' | 245 | 233 | 0.13 |
| A | B | C |
|---|---|---|
| 1.23925 | 0.07919 | 0.07443 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.998 | 0.000 |
| Br2 | -0.816 | -0.649 | 0.000 |
| Cl3 | 1.679 | 0.866 | 0.000 |
| O1 | Br2 | Cl3 | |
|---|---|---|---|
| O1 | 1.8370 | 1.6843 | Br2 | 1.8370 | 2.9184 | Cl3 | 1.6843 | 2.9184 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | O1 | Cl3 | 111.872 |