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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -537.913106 |
| Energy at 298.15K | -537.916738 |
| HF Energy | -537.499127 |
| Nuclear repulsion energy | 93.943168 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3200 | 3055 | ||||
| 2 | A' | 3121 | 2980 | ||||
| 3 | A' | 1540 | 1470 | ||||
| 4 | A' | 1507 | 1439 | ||||
| 5 | A' | 1318 | 1258 | ||||
| 6 | A' | 1113 | 1063 | ||||
| 7 | A' | 688 | 657 | ||||
| 8 | A' | 605 | 577 | ||||
| 9 | A' | 314 | 299 | ||||
| 10 | A" | 3308 | 3159 | ||||
| 11 | A" | 3186 | 3042 | ||||
| 12 | A" | 1298 | 1239 | ||||
| 13 | A" | 1104 | 1054 | ||||
| 14 | A" | 798 | 762 | ||||
| 15 | A" | 218 | 208 |
| A | B | C |
|---|---|---|
| 1.09417 | 0.19018 | 0.17318 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.477 | 0.817 | 0.000 |
| C2 | 0.000 | 0.861 | 0.000 |
| Cl3 | 0.712 | -0.829 | 0.000 |
| H4 | -2.017 | 0.668 | 0.931 |
| H5 | -2.017 | 0.668 | -0.931 |
| H6 | 0.401 | 1.348 | -0.893 |
| H7 | 0.401 | 1.348 | 0.893 |
| C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4780 | 2.7389 | 1.0860 | 1.0860 | 2.1466 | 2.1466 | C2 | 1.4780 | 1.8344 | 2.2296 | 2.2296 | 1.0933 | 1.0933 | Cl3 | 2.7389 | 1.8344 | 3.2486 | 3.2486 | 2.3737 | 2.3737 | H4 | 1.0860 | 2.2296 | 3.2486 | 1.8615 | 3.1039 | 2.5117 | H5 | 1.0860 | 2.2296 | 3.2486 | 1.8615 | 2.5117 | 3.1039 | H6 | 2.1466 | 1.0933 | 2.3737 | 3.1039 | 2.5117 | 1.7865 | H7 | 2.1466 | 1.0933 | 2.3737 | 2.5117 | 3.1039 | 1.7865 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | Cl3 | 111.095 | C1 | C2 | H6 | 112.334 | |
| C1 | C2 | H7 | 112.334 | C2 | C1 | H4 | 120.041 | |
| C2 | C1 | H5 | 120.041 | Cl3 | C2 | H6 | 105.532 | |
| Cl3 | C2 | H7 | 105.532 | H4 | C1 | H5 | 117.978 |