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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 | D*H | 1Σg |
| hartrees | |
|---|---|
| Energy at 0K | -1118.779432 |
| Energy at 298.15K | -1118.779325 |
| HF Energy | -1118.672149 |
| Nuclear repulsion energy | 129.333062 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σg | 301 | 290 | 0.00 | |||
| 2 | Σu | 594 | 573 | 90.00 | |||
| 3 | Πu | 90 | 86 | 74.86 | |||
| 3 | Πu | 90 | 86 | 74.86 |
| B |
|---|
| 0.04717 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Mg1 | 0.000 | 0.000 | 0.000 |
| Cl2 | 0.000 | 0.000 | 2.261 |
| Cl3 | 0.000 | 0.000 | -2.261 |
| Mg1 | Cl2 | Cl3 | |
|---|---|---|---|
| Mg1 | 2.2606 | 2.2606 | Cl2 | 2.2606 | 4.5212 | Cl3 | 2.2606 | 4.5212 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | Mg1 | Cl3 | 180.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Mg | 1.048 | |||
| 2 | Cl | -0.524 | |||
| 3 | Cl | -0.524 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 0.000 |
|---|---|
| (<r2>)1/2 | 0.000 |