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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -537.915667 |
| Energy at 298.15K | -537.919285 |
| HF Energy | -537.499038 |
| Nuclear repulsion energy | 93.828512 |
| 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' | 3178 | 3049 | ||||
| 2 | A' | 3116 | 2989 | ||||
| 3 | A' | 1537 | 1474 | ||||
| 4 | A' | 1501 | 1440 | ||||
| 5 | A' | 1310 | 1256 | ||||
| 6 | A' | 1109 | 1064 | ||||
| 7 | A' | 677 | 649 | ||||
| 8 | A' | 593 | 569 | ||||
| 9 | A' | 311 | 298 | ||||
| 10 | A" | 3284 | 3151 | ||||
| 11 | A" | 3179 | 3049 | ||||
| 12 | A" | 1293 | 1240 | ||||
| 13 | A" | 1099 | 1054 | ||||
| 14 | A" | 796 | 763 | ||||
| 15 | A" | 221 | 212 |
| A | B | C |
|---|---|---|
| 1.09094 | 0.18976 | 0.17279 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.476 | 0.819 | 0.000 |
| C2 | 0.000 | 0.865 | 0.000 |
| Cl3 | 0.711 | -0.832 | 0.000 |
| H4 | -2.017 | 0.672 | 0.932 |
| H5 | -2.017 | 0.672 | -0.932 |
| H6 | 0.403 | 1.349 | -0.894 |
| H7 | 0.403 | 1.349 | 0.894 |
| C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4772 | 2.7407 | 1.0873 | 1.0873 | 2.1471 | 2.1471 | C2 | 1.4772 | 1.8398 | 2.2300 | 2.2300 | 1.0934 | 1.0934 | Cl3 | 2.7407 | 1.8398 | 3.2511 | 3.2511 | 2.3769 | 2.3769 | H4 | 1.0873 | 2.2300 | 3.2511 | 1.8639 | 3.1057 | 2.5125 | H5 | 1.0873 | 2.2300 | 3.2511 | 1.8639 | 2.5125 | 3.1057 | H6 | 2.1471 | 1.0934 | 2.3769 | 3.1057 | 2.5125 | 1.7882 | H7 | 2.1471 | 1.0934 | 2.3769 | 2.5125 | 3.1057 | 1.7882 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | Cl3 | 110.963 | C1 | C2 | H6 | 112.435 | |
| C1 | C2 | H7 | 112.435 | C2 | C1 | H4 | 120.057 | |
| C2 | C1 | H5 | 120.057 | Cl3 | C2 | H6 | 105.415 | |
| Cl3 | C2 | H7 | 105.415 | H4 | C1 | H5 | 117.992 |