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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 | -959.303536 |
| Energy at 298.15K | -959.305954 |
| HF Energy | -959.303536 |
| Nuclear repulsion energy | 132.378279 |
| 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 | 3052 | 3018 | 8.79 | 107.92 | 0.07 | 0.13 |
| 2 | A1 | 1409 | 1393 | 0.00 | 13.11 | 0.73 | 0.85 |
| 3 | A1 | 686 | 679 | 13.20 | 11.61 | 0.12 | 0.22 |
| 4 | A1 | 273 | 270 | 0.46 | 8.71 | 0.55 | 0.71 |
| 5 | A2 | 1130 | 1118 | 0.00 | 7.89 | 0.75 | 0.86 |
| 6 | B1 | 3132 | 3097 | 0.18 | 59.32 | 0.75 | 0.86 |
| 7 | B1 | 873 | 863 | 2.09 | 3.28 | 0.75 | 0.86 |
| 8 | B2 | 1250 | 1236 | 47.83 | 6.76 | 0.75 | 0.86 |
| 9 | B2 | 698 | 690 | 173.06 | 4.76 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 1.07250 | 0.10588 | 0.09823 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.768 |
| H2 | -0.906 | 0.000 | 1.378 |
| H3 | 0.906 | 0.000 | 1.378 |
| Cl4 | 0.000 | 1.501 | -0.217 |
| Cl5 | 0.000 | -1.501 | -0.217 |
| C1 | H2 | H3 | Cl4 | Cl5 | |
|---|---|---|---|---|---|
| C1 | 1.0924 | 1.0924 | 1.7949 | 1.7949 | H2 | 1.0924 | 1.8117 | 2.3700 | 2.3700 | H3 | 1.0924 | 1.8117 | 2.3700 | 2.3700 | Cl4 | 1.7949 | 2.3700 | 2.3700 | 3.0018 | Cl5 | 1.7949 | 2.3700 | 2.3700 | 3.0018 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | H3 | 112.031 | H2 | C1 | Cl4 | 107.850 | |
| H2 | C1 | Cl5 | 107.850 | H3 | C1 | Cl4 | 107.850 | |
| H3 | C1 | Cl5 | 107.850 | Cl4 | C1 | Cl5 | 113.486 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.234 | |||
| 2 | H | 0.190 | |||
| 3 | H | 0.190 | |||
| 4 | Cl | -0.073 | |||
| 5 | Cl | -0.073 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 1.759 | 1.759 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
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| x | y | z | |
|---|---|---|---|
| x | 3.454 | 0.000 | 0.000 |
| y | 0.000 | 6.978 | 0.000 |
| z | 0.000 | 0.000 | 4.315 |
| <r2> | 106.981 |
|---|---|
| (<r2>)1/2 | 10.343 |