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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 | -12.796015 |
| Energy at 298.15K | -12.790761 |
| HF Energy | -12.657571 |
| Nuclear repulsion energy | 21.971156 |
| 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 | 3035 | 2933 | 28.07 | |||
| 2 | A1 | 2129 | 2057 | 77.08 | |||
| 3 | A1 | 1378 | 1331 | 22.09 | |||
| 4 | A1 | 919 | 888 | 236.19 | |||
| 5 | A1 | 674 | 651 | 7.57 | |||
| 6 | A2 | 174 | 168 | 0.00 | |||
| 7 | E | 3141 | 3036 | 32.35 | |||
| 7 | E | 3141 | 3036 | 32.35 | |||
| 8 | E | 2156 | 2084 | 216.19 | |||
| 8 | E | 2156 | 2084 | 216.19 | |||
| 9 | E | 1483 | 1433 | 8.12 | |||
| 9 | E | 1483 | 1433 | 8.12 | |||
| 10 | E | 952 | 920 | 28.38 | |||
| 10 | E | 952 | 920 | 28.38 | |||
| 11 | E | 933 | 901 | 95.69 | |||
| 11 | E | 933 | 901 | 95.69 | |||
| 12 | E | 523 | 505 | 17.22 | |||
| 12 | E | 523 | 505 | 17.22 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.279 |
| Si2 | 0.000 | 0.000 | 0.654 |
| H3 | 0.000 | -1.038 | -1.675 |
| H4 | -0.899 | 0.519 | -1.675 |
| H5 | 0.899 | 0.519 | -1.675 |
| H6 | 0.000 | 1.421 | 1.184 |
| H7 | -1.231 | -0.710 | 1.184 |
| H8 | 1.231 | -0.710 | 1.184 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.9330 | 1.1109 | 1.1109 | 1.1109 | 2.8434 | 2.8434 | 2.8434 | Si2 | 1.9330 | 2.5498 | 2.5498 | 2.5498 | 1.5165 | 1.5165 | 1.5165 | H3 | 1.1109 | 2.5498 | 1.7977 | 1.7977 | 3.7708 | 3.1296 | 3.1296 | H4 | 1.1109 | 2.5498 | 1.7977 | 1.7977 | 3.1296 | 3.1296 | 3.7708 | H5 | 1.1109 | 2.5498 | 1.7977 | 1.7977 | 3.1296 | 3.7708 | 3.1296 | H6 | 2.8434 | 1.5165 | 3.7708 | 3.1296 | 3.1296 | 2.4612 | 2.4612 | H7 | 2.8434 | 1.5165 | 3.1296 | 3.1296 | 3.7708 | 2.4612 | 2.4612 | H8 | 2.8434 | 1.5165 | 3.1296 | 3.7708 | 3.1296 | 2.4612 | 2.4612 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.449 | C1 | Si2 | H7 | 110.449 | |
| C1 | Si2 | H8 | 110.449 | Si2 | C1 | H3 | 110.885 | |
| Si2 | C1 | H4 | 110.885 | Si2 | C1 | H5 | 110.885 | |
| H3 | C1 | H4 | 108.021 | H3 | C1 | H5 | 108.021 | |
| H4 | C1 | H5 | 108.021 | H6 | Si2 | H7 | 108.476 | |
| H6 | Si2 | H8 | 108.476 | H7 | Si2 | H8 | 108.476 |
Electronic state