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 | D3D | 1A1g |
hartrees | |
---|---|
Energy at 0K | -581.756671 |
Energy at 298.15K | -581.762648 |
HF Energy | -581.343000 |
Nuclear repulsion energy | 90.896714 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 2267 | 2147 | 0.00 | |||
2 | A1g | 965 | 914 | 0.00 | |||
3 | A1g | 448 | 424 | 0.00 | |||
4 | A1u | 149 | 141 | 0.00 | |||
5 | A2u | 2258 | 2138 | 128.64 | |||
6 | A2u | 886 | 840 | 598.07 | |||
7 | Eg | 2265 | 2146 | 0.00 | |||
7 | Eg | 2265 | 2146 | 0.00 | |||
8 | Eg | 969 | 918 | 0.00 | |||
8 | Eg | 969 | 918 | 0.00 | |||
9 | Eg | 664 | 629 | 0.00 | |||
9 | Eg | 664 | 629 | 0.00 | |||
10 | Eu | 2274 | 2153 | 221.98 | |||
10 | Eu | 2274 | 2153 | 221.98 | |||
11 | Eu | 985 | 933 | 107.25 | |||
11 | Eu | 985 | 933 | 107.25 | |||
12 | Eu | 395 | 374 | 31.78 | |||
12 | Eu | 395 | 374 | 31.78 |
A | B | C |
---|---|---|
1.44134 | 0.16951 | 0.16951 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.169 |
Si2 | 0.000 | 0.000 | -1.169 |
H3 | 0.000 | 1.391 | 1.684 |
H4 | -1.204 | -0.695 | 1.684 |
H5 | 1.204 | -0.695 | 1.684 |
H6 | 0.000 | -1.391 | -1.684 |
H7 | -1.204 | 0.695 | -1.684 |
H8 | 1.204 | 0.695 | -1.684 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3379 | 1.4830 | 1.4830 | 1.4830 | 3.1737 | 3.1737 | 3.1737 | Si2 | 2.3379 | 3.1737 | 3.1737 | 3.1737 | 1.4830 | 1.4830 | 1.4830 | H3 | 1.4830 | 3.1737 | 2.4088 | 2.4088 | 4.3677 | 3.6434 | 3.6434 | H4 | 1.4830 | 3.1737 | 2.4088 | 2.4088 | 3.6434 | 3.6434 | 4.3677 | H5 | 1.4830 | 3.1737 | 2.4088 | 2.4088 | 3.6434 | 4.3677 | 3.6434 | H6 | 3.1737 | 1.4830 | 4.3677 | 3.6434 | 3.6434 | 2.4088 | 2.4088 | H7 | 3.1737 | 1.4830 | 3.6434 | 3.6434 | 4.3677 | 2.4088 | 2.4088 | H8 | 3.1737 | 1.4830 | 3.6434 | 4.3677 | 3.6434 | 2.4088 | 2.4088 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.313 | Si1 | Si2 | H7 | 110.313 | |
Si1 | Si2 | H8 | 110.313 | Si2 | Si1 | H3 | 110.313 | |
Si2 | Si1 | H4 | 110.313 | Si2 | Si1 | H5 | 110.313 | |
H3 | Si1 | H4 | 108.617 | H3 | Si1 | H5 | 108.617 | |
H4 | Si1 | H5 | 108.617 | H6 | Si2 | H7 | 108.617 | |
H6 | Si2 | H8 | 108.617 | H7 | Si2 | H8 | 108.617 |
Electronic state