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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -959.642164 |
| Energy at 298.15K | -959.644643 |
| HF Energy | -959.642164 |
| Nuclear repulsion energy | 133.355389 |
| 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 | 3131 | 3019 | 8.35 | 102.07 | 0.07 | 0.14 |
| 2 | A1 | 1458 | 1406 | 0.00 | 13.07 | 0.72 | 0.84 |
| 3 | A1 | 713 | 688 | 14.98 | 11.65 | 0.12 | 0.22 |
| 4 | A1 | 282 | 272 | 0.58 | 7.60 | 0.55 | 0.71 |
| 5 | A2 | 1176 | 1134 | 0.00 | 7.63 | 0.75 | 0.86 |
| 6 | B1 | 3213 | 3098 | 0.05 | 56.69 | 0.75 | 0.86 |
| 7 | B1 | 901 | 869 | 1.72 | 2.91 | 0.75 | 0.86 |
| 8 | B2 | 1297 | 1251 | 52.90 | 5.37 | 0.75 | 0.86 |
| 9 | B2 | 744 | 717 | 161.49 | 6.25 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 1.08301 | 0.10761 | 0.09977 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.764 |
| H2 | -0.898 | 0.000 | 1.373 |
| H3 | 0.898 | 0.000 | 1.373 |
| Cl4 | 0.000 | 1.489 | -0.216 |
| Cl5 | 0.000 | -1.489 | -0.216 |
| C1 | H2 | H3 | Cl4 | Cl5 | |
|---|---|---|---|---|---|
| C1 | 1.0846 | 1.0846 | 1.7824 | 1.7824 | H2 | 1.0846 | 1.7957 | 2.3549 | 2.3549 | H3 | 1.0846 | 1.7957 | 2.3549 | 2.3549 | Cl4 | 1.7824 | 2.3549 | 2.3549 | 2.9777 | Cl5 | 1.7824 | 2.3549 | 2.3549 | 2.9777 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | H3 | 111.754 | H2 | C1 | Cl4 | 107.962 | |
| H2 | C1 | Cl5 | 107.962 | H3 | C1 | Cl4 | 107.962 | |
| H3 | C1 | Cl5 | 107.962 | Cl4 | C1 | Cl5 | 113.300 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.187 | |||
| 2 | H | 0.183 | |||
| 3 | H | 0.183 | |||
| 4 | Cl | -0.089 | |||
| 5 | Cl | -0.089 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 1.833 | 1.833 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
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| x | y | z | |
|---|---|---|---|
| x | 3.355 | 0.000 | 0.000 |
| y | 0.000 | 6.654 | 0.000 |
| z | 0.000 | 0.000 | 4.192 |
| <r2> | 105.566 |
|---|---|
| (<r2>)1/2 | 10.275 |