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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 | D2 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1888.673343 |
| Energy at 298.15K | -1888.672842 |
| HF Energy | -1887.626241 |
| Nuclear repulsion energy | 422.813620 |
| 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 | 1152 | 1112 | ||||
| 2 | A1 | 407 | 393 | ||||
| 3 | A1 | 173 | 167 | ||||
| 4 | B1 | 23 | 23 | ||||
| 5 | B2 | 738 | 712 | ||||
| 6 | B2 | 292 | 282 | ||||
| 7 | E | 937 | 905 | ||||
| 7 | E | 937 | 905 | ||||
| 8 | E | 501 | 483 | ||||
| 8 | E | 501 | 483 | ||||
| 9 | E | 97 | 93 | ||||
| 9 | E | 97 | 93 |
| A | B | C |
|---|---|---|
| 0.05268 | 0.02848 | 0.02848 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.000 | 0.000 | 0.846 |
| B2 | 0.000 | 0.000 | -0.846 |
| Cl3 | 0.000 | 1.512 | 1.725 |
| Cl4 | 0.000 | -1.512 | 1.725 |
| Cl5 | 1.512 | 0.000 | -1.725 |
| Cl6 | -1.512 | 0.000 | -1.725 |
| B1 | B2 | Cl3 | Cl4 | Cl5 | Cl6 | |
|---|---|---|---|---|---|---|
| B1 | 1.6929 | 1.7490 | 1.7490 | 2.9832 | 2.9832 | B2 | 1.6929 | 2.9832 | 2.9832 | 1.7490 | 1.7490 | Cl3 | 1.7490 | 2.9832 | 3.0249 | 4.0590 | 4.0590 | Cl4 | 1.7490 | 2.9832 | 3.0249 | 4.0590 | 4.0590 | Cl5 | 2.9832 | 1.7490 | 4.0590 | 4.0590 | 3.0249 | Cl6 | 2.9832 | 1.7490 | 4.0590 | 4.0590 | 3.0249 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | Cl5 | 120.147 | B1 | B2 | Cl6 | 120.147 | |
| B2 | B1 | Cl3 | 120.147 | B2 | B1 | Cl4 | 120.147 | |
| Cl3 | B1 | Cl4 | 119.707 | Cl5 | B2 | Cl6 | 119.707 |