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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 | -330.716806 |
| Energy at 298.15K | -330.722813 |
| HF Energy | -330.322470 |
| Nuclear repulsion energy | 63.096404 |
| 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 | 3100 | 2943 | 2.17 | |||
| 2 | A1 | 2289 | 2173 | 64.83 | |||
| 3 | A1 | 1301 | 1235 | 16.49 | |||
| 4 | A1 | 971 | 922 | 235.90 | |||
| 5 | A1 | 722 | 686 | 12.38 | |||
| 6 | A2 | 225 | 213 | 0.00 | |||
| 7 | E | 3181 | 3020 | 4.04 | |||
| 7 | E | 3181 | 3020 | 4.04 | |||
| 8 | E | 2293 | 2177 | 144.16 | |||
| 8 | E | 2293 | 2177 | 144.16 | |||
| 9 | E | 1489 | 1413 | 2.26 | |||
| 9 | E | 1489 | 1413 | 2.26 | |||
| 10 | E | 998 | 947 | 49.35 | |||
| 10 | E | 998 | 947 | 49.35 | |||
| 11 | E | 896 | 851 | 63.90 | |||
| 11 | E | 896 | 851 | 63.90 | |||
| 12 | E | 523 | 496 | 10.06 | |||
| 12 | E | 523 | 496 | 10.06 |
| A | B | C |
|---|---|---|
| 1.89576 | 0.36721 | 0.36721 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.238 |
| Si2 | 0.000 | 0.000 | 0.632 |
| H3 | 0.000 | -1.015 | -1.622 |
| H4 | -0.879 | 0.507 | -1.622 |
| H5 | 0.879 | 0.507 | -1.622 |
| H6 | 0.000 | 1.383 | 1.149 |
| H7 | -1.197 | -0.691 | 1.149 |
| H8 | 1.197 | -0.691 | 1.149 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8692 | 1.0851 | 1.0851 | 1.0851 | 2.7583 | 2.7583 | 2.7583 | Si2 | 1.8692 | 2.4713 | 2.4713 | 2.4713 | 1.4763 | 1.4763 | 1.4763 | H3 | 1.0851 | 2.4713 | 1.7577 | 1.7577 | 3.6641 | 3.0358 | 3.0358 | H4 | 1.0851 | 2.4713 | 1.7577 | 1.7577 | 3.0358 | 3.0358 | 3.6641 | H5 | 1.0851 | 2.4713 | 1.7577 | 1.7577 | 3.0358 | 3.6641 | 3.0358 | H6 | 2.7583 | 1.4763 | 3.6641 | 3.0358 | 3.0358 | 2.3948 | 2.3948 | H7 | 2.7583 | 1.4763 | 3.0358 | 3.0358 | 3.6641 | 2.3948 | 2.3948 | H8 | 2.7583 | 1.4763 | 3.0358 | 3.6641 | 3.0358 | 2.3948 | 2.3948 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.521 | C1 | Si2 | H7 | 110.521 | |
| C1 | Si2 | H8 | 110.521 | Si2 | C1 | H3 | 110.731 | |
| Si2 | C1 | H4 | 110.731 | Si2 | C1 | H5 | 110.731 | |
| H3 | C1 | H4 | 108.182 | H3 | C1 | H5 | 108.182 | |
| H4 | C1 | H5 | 108.182 | H6 | Si2 | H7 | 108.401 | |
| H6 | Si2 | H8 | 108.401 | H7 | Si2 | H8 | 108.401 |