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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 | C3 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -330.667185 |
| Energy at 298.15K | -330.661969 |
| HF Energy | -330.298797 |
| Nuclear repulsion energy | 62.814167 |
| 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 | 3085 | 2922 | 4.47 | |||
| 2 | A1 | 2271 | 2151 | 68.91 | |||
| 3 | A1 | 1355 | 1283 | 26.98 | |||
| 4 | A1 | 978 | 927 | 266.51 | |||
| 5 | A1 | 722 | 684 | 10.47 | |||
| 6 | A2 | 190 | 180 | 0.00 | |||
| 7 | E | 3178 | 3010 | 6.89 | |||
| 7 | E | 3178 | 3010 | 6.89 | |||
| 8 | E | 2269 | 2149 | 153.73 | |||
| 8 | E | 2269 | 2149 | 153.73 | |||
| 9 | E | 1509 | 1429 | 6.98 | |||
| 9 | E | 1509 | 1429 | 6.98 | |||
| 10 | E | 991 | 938 | 63.12 | |||
| 10 | E | 991 | 938 | 63.12 | |||
| 11 | E | 922 | 874 | 72.49 | |||
| 11 | E | 922 | 874 | 72.49 | |||
| 12 | E | 534 | 506 | 12.31 | |||
| 12 | E | 534 | 506 | 12.31 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.240 |
| Si2 | 0.000 | 0.000 | 0.635 |
| H3 | 0.000 | -1.018 | -1.636 |
| H4 | -0.881 | 0.509 | -1.636 |
| H5 | 0.881 | 0.509 | -1.636 |
| H6 | 0.000 | 1.389 | 1.153 |
| H7 | -1.203 | -0.695 | 1.153 |
| H8 | 1.203 | -0.695 | 1.153 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8754 | 1.0921 | 1.0921 | 1.0921 | 2.7677 | 2.7677 | 2.7677 | Si2 | 1.8754 | 2.4889 | 2.4889 | 2.4889 | 1.4828 | 1.4828 | 1.4828 | H3 | 1.0921 | 2.4889 | 1.7629 | 1.7629 | 3.6846 | 3.0552 | 3.0552 | H4 | 1.0921 | 2.4889 | 1.7629 | 1.7629 | 3.0552 | 3.0552 | 3.6846 | H5 | 1.0921 | 2.4889 | 1.7629 | 1.7629 | 3.0552 | 3.6846 | 3.0552 | H6 | 2.7677 | 1.4828 | 3.6846 | 3.0552 | 3.0552 | 2.4063 | 2.4063 | H7 | 2.7677 | 1.4828 | 3.0552 | 3.0552 | 3.6846 | 2.4063 | 2.4063 | H8 | 2.7677 | 1.4828 | 3.0552 | 3.6846 | 3.0552 | 2.4063 | 2.4063 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.462 | C1 | Si2 | H7 | 110.462 | |
| C1 | Si2 | H8 | 110.462 | Si2 | C1 | H3 | 111.255 | |
| Si2 | C1 | H4 | 111.255 | Si2 | C1 | H5 | 111.255 | |
| H3 | C1 | H4 | 107.630 | H3 | C1 | H5 | 107.630 | |
| H4 | C1 | H5 | 107.630 | H6 | Si2 | H7 | 108.463 | |
| H6 | Si2 | H8 | 108.463 | H7 | Si2 | H8 | 108.463 |
Electronic state