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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 | -330.360628 |
| Energy at 298.15K | -330.355398 |
| HF Energy | -330.208466 |
| Nuclear repulsion energy | 61.545568 |
| 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 | 3072 | 2940 | 9.57 | |||
| 2 | A1 | 2171 | 2077 | 79.79 | |||
| 3 | A1 | 1403 | 1343 | 12.29 | |||
| 4 | A1 | 933 | 892 | 256.27 | |||
| 5 | A1 | 678 | 649 | 5.42 | |||
| 6 | A2 | 183 | 175 | 0.00 | |||
| 7 | E | 3167 | 3030 | 12.66 | |||
| 7 | E | 3167 | 3030 | 12.66 | |||
| 8 | E | 2182 | 2087 | 202.89 | |||
| 8 | E | 2182 | 2087 | 202.89 | |||
| 9 | E | 1532 | 1466 | 5.73 | |||
| 9 | E | 1532 | 1466 | 5.73 | |||
| 10 | E | 964 | 922 | 13.44 | |||
| 10 | E | 964 | 922 | 13.44 | |||
| 11 | E | 955 | 914 | 112.69 | |||
| 11 | E | 955 | 914 | 112.69 | |||
| 12 | E | 530 | 507 | 18.61 | |||
| 12 | E | 530 | 507 | 18.61 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.278 |
| Si2 | 0.000 | 0.000 | 0.652 |
| H3 | 0.000 | -1.027 | -1.667 |
| H4 | -0.890 | 0.514 | -1.667 |
| H5 | 0.890 | 0.514 | -1.667 |
| H6 | 0.000 | 1.413 | 1.180 |
| H7 | -1.224 | -0.706 | 1.180 |
| H8 | 1.224 | -0.706 | 1.180 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.9301 | 1.0981 | 1.0981 | 1.0981 | 2.8356 | 2.8356 | 2.8356 | Si2 | 1.9301 | 2.5358 | 2.5358 | 2.5358 | 1.5085 | 1.5085 | 1.5085 | H3 | 1.0981 | 2.5358 | 1.7790 | 1.7790 | 3.7495 | 3.1153 | 3.1153 | H4 | 1.0981 | 2.5358 | 1.7790 | 1.7790 | 3.1153 | 3.1153 | 3.7495 | H5 | 1.0981 | 2.5358 | 1.7790 | 1.7790 | 3.1153 | 3.7495 | 3.1153 | H6 | 2.8356 | 1.5085 | 3.7495 | 3.1153 | 3.1153 | 2.4472 | 2.4472 | H7 | 2.8356 | 1.5085 | 3.1153 | 3.1153 | 3.7495 | 2.4472 | 2.4472 | H8 | 2.8356 | 1.5085 | 3.1153 | 3.7495 | 3.1153 | 2.4472 | 2.4472 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.505 | C1 | Si2 | H7 | 110.505 | |
| C1 | Si2 | H8 | 110.505 | Si2 | C1 | H3 | 110.714 | |
| Si2 | C1 | H4 | 110.714 | Si2 | C1 | H5 | 110.714 | |
| H3 | C1 | H4 | 108.200 | H3 | C1 | H5 | 108.200 | |
| H4 | C1 | H5 | 108.200 | H6 | Si2 | H7 | 108.418 | |
| H6 | Si2 | H8 | 108.418 | H7 | Si2 | H8 | 108.418 |
Electronic state