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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 | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -1404.110767 |
| Energy at 298.15K | -1404.110994 |
| HF Energy | -1403.375409 |
| Nuclear repulsion energy | 228.824824 |
| 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' | 475 | 460 | ||||
| 2 | A2" | 460 | 446 | ||||
| 3 | E' | 970 | 940 | ||||
| 3 | E' | 970 | 940 | ||||
| 4 | E' | 256 | 248 | ||||
| 4 | E' | 256 | 248 |
| A | B | C |
|---|---|---|
| 0.10528 | 0.10528 | 0.05264 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.000 | 0.000 | 0.000 |
| Cl2 | 0.000 | 1.747 | 0.000 |
| Cl3 | 1.513 | -0.874 | 0.000 |
| Cl4 | -1.513 | -0.874 | 0.000 |
| B1 | Cl2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| B1 | 1.7472 | 1.7472 | 1.7472 | Cl2 | 1.7472 | 3.0263 | 3.0263 | Cl3 | 1.7472 | 3.0263 | 3.0263 | Cl4 | 1.7472 | 3.0263 | 3.0263 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | B1 | Cl3 | 120.000 | Cl2 | B1 | Cl4 | 120.000 | |
| Cl3 | B1 | Cl4 | 120.000 |