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 | -581.924729 |
Energy at 298.15K | -581.930626 |
HF Energy | -581.375908 |
Nuclear repulsion energy | 91.174539 |
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 | 2239 | 2239 | 0.00 | |||
2 | A1g | 936 | 936 | 0.00 | |||
3 | A1g | 445 | 445 | 0.00 | |||
4 | A1u | 148 | 148 | 0.00 | |||
5 | A2u | 2230 | 2230 | 0.00 | |||
6 | A2u | 862 | 862 | 0.00 | |||
7 | Eg | 2240 | 2240 | 0.00 | |||
7 | Eg | 2240 | 2240 | 0.00 | |||
8 | Eg | 960 | 960 | 0.00 | |||
8 | Eg | 960 | 960 | 0.00 | |||
9 | Eg | 640 | 640 | 0.00 | |||
9 | Eg | 640 | 640 | 0.00 | |||
10 | Eu | 2249 | 2249 | 0.00 | |||
10 | Eu | 2249 | 2249 | 0.00 | |||
11 | Eu | 974 | 974 | 0.00 | |||
11 | Eu | 973 | 973 | 0.00 | |||
12 | Eu | 369 | 369 | 0.00 | |||
12 | Eu | 368 | 368 | 0.00 |
A | B | C |
---|---|---|
1.45052 | 0.17054 | 0.17054 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.165 |
Si2 | 0.000 | 0.000 | -1.165 |
H3 | 0.000 | 1.386 | 1.679 |
H4 | -1.201 | -0.693 | 1.679 |
H5 | 1.201 | -0.693 | 1.679 |
H6 | 0.000 | -1.386 | -1.679 |
H7 | -1.201 | 0.693 | -1.679 |
H8 | 1.201 | 0.693 | -1.679 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3307 | 1.4784 | 1.4784 | 1.4784 | 3.1642 | 3.1642 | 3.1642 | Si2 | 2.3307 | 3.1642 | 3.1642 | 3.1642 | 1.4784 | 1.4784 | 1.4784 | H3 | 1.4784 | 3.1642 | 2.4012 | 2.4012 | 4.3547 | 3.6329 | 3.6329 | H4 | 1.4784 | 3.1642 | 2.4012 | 2.4012 | 3.6329 | 3.6329 | 4.3547 | H5 | 1.4784 | 3.1642 | 2.4012 | 2.4012 | 3.6329 | 4.3547 | 3.6329 | H6 | 3.1642 | 1.4784 | 4.3547 | 3.6329 | 3.6329 | 2.4012 | 2.4012 | H7 | 3.1642 | 1.4784 | 3.6329 | 3.6329 | 4.3547 | 2.4012 | 2.4012 | H8 | 3.1642 | 1.4784 | 3.6329 | 4.3547 | 3.6329 | 2.4012 | 2.4012 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.329 | Si1 | Si2 | H7 | 110.329 | |
Si1 | Si2 | H8 | 110.329 | Si2 | Si1 | H3 | 110.329 | |
Si2 | Si1 | H4 | 110.329 | Si2 | Si1 | H5 | 110.329 | |
H3 | Si1 | H4 | 108.600 | H3 | Si1 | H5 | 108.600 | |
H4 | Si1 | H5 | 108.601 | H6 | Si2 | H7 | 108.600 | |
H6 | Si2 | H8 | 108.600 | H7 | Si2 | H8 | 108.601 |