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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 | -330.560883 |
| Energy at 298.15K | -330.555662 |
| HF Energy | -330.291237 |
| Nuclear repulsion energy | 62.422006 |
| 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 | 3096 | 2942 | 4.13 | |||
| 2 | A1 | 2281 | 2168 | 62.90 | |||
| 3 | A1 | 1287 | 1223 | 11.29 | |||
| 4 | A1 | 966 | 918 | 241.01 | |||
| 5 | A1 | 709 | 674 | 11.42 | |||
| 6 | A2 | 213 | 203 | 0.00 | |||
| 7 | E | 3204 | 3045 | 4.48 | |||
| 7 | E | 3204 | 3045 | 4.48 | |||
| 8 | E | 2285 | 2172 | 140.75 | |||
| 8 | E | 2285 | 2172 | 140.75 | |||
| 9 | E | 1463 | 1391 | 2.50 | |||
| 9 | E | 1463 | 1391 | 2.50 | |||
| 10 | E | 985 | 936 | 51.48 | |||
| 10 | E | 985 | 936 | 51.48 | |||
| 11 | E | 895 | 850 | 66.82 | |||
| 11 | E | 895 | 850 | 66.82 | |||
| 12 | E | 519 | 493 | 9.60 | |||
| 12 | E | 519 | 493 | 9.60 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.250 |
| Si2 | 0.000 | 0.000 | 0.638 |
| H3 | 0.000 | -1.030 | -1.640 |
| H4 | -0.892 | 0.515 | -1.640 |
| H5 | 0.892 | 0.515 | -1.640 |
| H6 | 0.000 | 1.395 | 1.161 |
| H7 | -1.208 | -0.697 | 1.161 |
| H8 | 1.208 | -0.697 | 1.161 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8884 | 1.1015 | 1.1015 | 1.1015 | 2.7859 | 2.7859 | 2.7859 | Si2 | 1.8884 | 2.5006 | 2.5006 | 2.5006 | 1.4897 | 1.4897 | 1.4897 | H3 | 1.1015 | 2.5006 | 1.7841 | 1.7841 | 3.7054 | 3.0692 | 3.0692 | H4 | 1.1015 | 2.5006 | 1.7841 | 1.7841 | 3.0692 | 3.0692 | 3.7054 | H5 | 1.1015 | 2.5006 | 1.7841 | 1.7841 | 3.0692 | 3.7054 | 3.0692 | H6 | 2.7859 | 1.4897 | 3.7054 | 3.0692 | 3.0692 | 2.4160 | 2.4160 | H7 | 2.7859 | 1.4897 | 3.0692 | 3.0692 | 3.7054 | 2.4160 | 2.4160 | H8 | 2.7859 | 1.4897 | 3.0692 | 3.7054 | 3.0692 | 2.4160 | 2.4160 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.558 | C1 | Si2 | H7 | 110.558 | |
| C1 | Si2 | H8 | 110.558 | Si2 | C1 | H3 | 110.749 | |
| Si2 | C1 | H4 | 110.749 | Si2 | C1 | H5 | 110.749 | |
| H3 | C1 | H4 | 108.164 | H3 | C1 | H5 | 108.164 | |
| H4 | C1 | H5 | 108.164 | H6 | Si2 | H7 | 108.363 | |
| H6 | Si2 | H8 | 108.363 | H7 | Si2 | H8 | 108.363 |
Electronic state