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 | -574.793136 |
Energy at 298.15K | -574.799370 |
HF Energy | -574.708276 |
Nuclear repulsion energy | 93.989964 |
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 | 2740 | 2436 | 0.00 | |||
2 | A1g | 1158 | 1029 | 0.00 | |||
3 | A1g | 581 | 516 | 0.00 | |||
4 | A1u | 106 | 94 | 0.00 | |||
5 | A2u | 2741 | 2437 | 19.61 | |||
6 | A2u | 1069 | 950 | 667.30 | |||
7 | Eg | 2792 | 2482 | 0.00 | |||
7 | Eg | 2792 | 2482 | 0.00 | |||
8 | Eg | 1186 | 1054 | 0.00 | |||
8 | Eg | 1186 | 1054 | 0.00 | |||
9 | Eg | 776 | 690 | 0.00 | |||
9 | Eg | 776 | 690 | 0.00 | |||
10 | Eu | 2796 | 2486 | 43.73 | |||
10 | Eu | 2796 | 2486 | 43.73 | |||
11 | Eu | 1193 | 1060 | 128.84 | |||
11 | Eu | 1193 | 1060 | 128.84 | |||
12 | Eu | 532 | 473 | 46.35 | |||
12 | Eu | 532 | 473 | 46.35 |
A | B | C |
---|---|---|
1.54877 | 0.18152 | 0.18152 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.127 |
Si2 | 0.000 | 0.000 | -1.127 |
H3 | 0.000 | 1.342 | 1.645 |
H4 | -1.162 | -0.671 | 1.645 |
H5 | 1.162 | -0.671 | 1.645 |
H6 | 0.000 | -1.342 | -1.645 |
H7 | -1.162 | 0.671 | -1.645 |
H8 | 1.162 | 0.671 | -1.645 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.2538 | 1.4384 | 1.4384 | 1.4384 | 3.0799 | 3.0799 | 3.0799 | Si2 | 2.2538 | 3.0799 | 3.0799 | 3.0799 | 1.4384 | 1.4384 | 1.4384 | H3 | 1.4384 | 3.0799 | 2.3238 | 2.3238 | 4.2462 | 3.5538 | 3.5538 | H4 | 1.4384 | 3.0799 | 2.3238 | 2.3238 | 3.5538 | 3.5538 | 4.2462 | H5 | 1.4384 | 3.0799 | 2.3238 | 2.3238 | 3.5538 | 4.2462 | 3.5538 | H6 | 3.0799 | 1.4384 | 4.2462 | 3.5538 | 3.5538 | 2.3238 | 2.3238 | H7 | 3.0799 | 1.4384 | 3.5538 | 3.5538 | 4.2462 | 2.3238 | 2.3238 | H8 | 3.0799 | 1.4384 | 3.5538 | 4.2462 | 3.5538 | 2.3238 | 2.3238 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 111.132 | Si1 | Si2 | H7 | 111.132 | |
Si1 | Si2 | H8 | 111.132 | Si2 | Si1 | H3 | 111.132 | |
Si2 | Si1 | H4 | 111.132 | Si2 | Si1 | H5 | 111.132 | |
H3 | Si1 | H4 | 107.761 | H3 | Si1 | H5 | 107.761 | |
H4 | Si1 | H5 | 107.761 | H6 | Si2 | H7 | 107.761 | |
H6 | Si2 | H8 | 107.761 | H7 | Si2 | H8 | 107.761 |