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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -330.513696 |
| Energy at 298.15K | -330.519663 |
| HF Energy | -330.272120 |
| Nuclear repulsion energy | 62.549882 |
| 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 | 3107 | 2916 | 4.44 | |||
| 2 | A1 | 2281 | 2141 | 72.44 | |||
| 3 | A1 | 1377 | 1293 | 18.01 | |||
| 4 | A1 | 968 | 909 | 242.93 | |||
| 5 | A1 | 714 | 671 | 7.53 | |||
| 6 | A2 | 199 | 187 | 0.00 | |||
| 7 | E | 3193 | 2997 | 8.74 | |||
| 7 | E | 3193 | 2997 | 8.74 | |||
| 8 | E | 2288 | 2147 | 176.07 | |||
| 8 | E | 2288 | 2147 | 176.07 | |||
| 9 | E | 1524 | 1430 | 4.52 | |||
| 9 | E | 1524 | 1430 | 4.52 | |||
| 10 | E | 981 | 921 | 58.47 | |||
| 10 | E | 981 | 921 | 58.47 | |||
| 11 | E | 932 | 875 | 65.76 | |||
| 11 | E | 932 | 875 | 65.76 | |||
| 12 | E | 535 | 502 | 11.53 | |||
| 12 | E | 535 | 502 | 11.53 |
| A | B | C |
|---|---|---|
| 1.86528 | 0.36081 | 0.36081 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.248 |
| Si2 | 0.000 | 0.000 | 0.637 |
| H3 | 0.000 | -1.021 | -1.640 |
| H4 | -0.884 | 0.511 | -1.640 |
| H5 | 0.884 | 0.511 | -1.640 |
| H6 | 0.000 | 1.395 | 1.162 |
| H7 | -1.208 | -0.698 | 1.162 |
| H8 | 1.208 | -0.698 | 1.162 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8847 | 1.0939 | 1.0939 | 1.0939 | 2.7839 | 2.7839 | 2.7839 | Si2 | 1.8847 | 2.4956 | 2.4956 | 2.4956 | 1.4904 | 1.4904 | 1.4904 | H3 | 1.0939 | 2.4956 | 1.7686 | 1.7686 | 3.6996 | 3.0681 | 3.0681 | H4 | 1.0939 | 2.4956 | 1.7686 | 1.7686 | 3.0681 | 3.0681 | 3.6996 | H5 | 1.0939 | 2.4956 | 1.7686 | 1.7686 | 3.0681 | 3.6996 | 3.0681 | H6 | 2.7839 | 1.4904 | 3.6996 | 3.0681 | 3.0681 | 2.4165 | 2.4165 | H7 | 2.7839 | 1.4904 | 3.0681 | 3.0681 | 3.6996 | 2.4165 | 2.4165 | H8 | 2.7839 | 1.4904 | 3.0681 | 3.6996 | 3.0681 | 2.4165 | 2.4165 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.598 | C1 | Si2 | H7 | 110.598 | |
| C1 | Si2 | H8 | 110.598 | Si2 | C1 | H3 | 111.023 | |
| Si2 | C1 | H4 | 111.023 | Si2 | C1 | H5 | 111.023 | |
| H3 | C1 | H4 | 107.876 | H3 | C1 | H5 | 107.876 | |
| H4 | C1 | H5 | 107.876 | H6 | Si2 | H7 | 108.321 | |
| H6 | Si2 | H8 | 108.321 | H7 | Si2 | H8 | 108.321 |