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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2127.704957 |
Energy at 298.15K | -2127.705534 |
HF Energy | -2127.046809 |
Nuclear repulsion energy |
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 | 427 | 411 | ||||
2 | E | 149 | 143 | ||||
2 | E | 149 | 143 | ||||
3 | T2 | 638 | 614 | ||||
3 | T2 | 638 | 614 | ||||
3 | T2 | 638 | 614 | ||||
4 | T2 | 226 | 217 | ||||
4 | T2 | 226 | 217 | ||||
4 | T2 | 226 | 217 |
A | B | C |
---|---|---|
0.04365 | 0.04365 | 0.04365 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
Cl2 | 1.175 | 1.175 | 1.175 |
Cl3 | -1.175 | -1.175 | 1.175 |
Cl4 | -1.175 | 1.175 | -1.175 |
Cl5 | 1.175 | -1.175 | -1.175 |
Si1 | Cl2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 2.0351 | 2.0351 | 2.0351 | 2.0351 | Cl2 | 2.0351 | 3.3232 | 3.3232 | 3.3232 | Cl3 | 2.0351 | 3.3232 | 3.3232 | 3.3232 | Cl4 | 2.0351 | 3.3232 | 3.3232 | 3.3232 | Cl5 | 2.0351 | 3.3232 | 3.3232 | 3.3232 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | Cl3 | 109.471 | Cl2 | Si1 | Cl4 | 109.471 | |
Cl2 | Si1 | Cl5 | 109.471 | Cl3 | Si1 | Cl4 | 109.471 | |
Cl3 | Si1 | Cl5 | 109.471 | Cl4 | Si1 | Cl5 | 109.471 |