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 | -581.548986 |
Energy at 298.15K | -581.554940 |
HF Energy | -581.313525 |
Nuclear repulsion energy | 90.998304 |
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 | 2309 | 2149 | 0.00 | |||
2 | A1g | 974 | 906 | 0.00 | |||
3 | A1g | 456 | 424 | 0.00 | |||
4 | A1u | 139 | 130 | 0.00 | |||
5 | A2u | 2299 | 2139 | 147.09 | |||
6 | A2u | 895 | 833 | 599.01 | |||
7 | Eg | 2314 | 2153 | 0.00 | |||
7 | Eg | 2314 | 2153 | 0.00 | |||
8 | Eg | 977 | 909 | 0.00 | |||
8 | Eg | 977 | 909 | 0.00 | |||
9 | Eg | 662 | 616 | 0.00 | |||
9 | Eg | 662 | 616 | 0.00 | |||
10 | Eu | 2322 | 2160 | 263.73 | |||
10 | Eu | 2322 | 2160 | 263.73 | |||
11 | Eu | 994 | 925 | 111.19 | |||
11 | Eu | 994 | 925 | 111.19 | |||
12 | Eu | 383 | 356 | 27.43 | |||
12 | Eu | 383 | 356 | 27.43 |
A | B | C |
---|---|---|
1.45346 | 0.16941 | 0.16941 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.170 |
Si2 | 0.000 | 0.000 | -1.170 |
H3 | 0.000 | 1.385 | 1.684 |
H4 | -1.199 | -0.692 | 1.684 |
H5 | 1.199 | -0.692 | 1.684 |
H6 | 0.000 | -1.385 | -1.684 |
H7 | -1.199 | 0.692 | -1.684 |
H8 | 1.199 | 0.692 | -1.684 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3396 | 1.4772 | 1.4772 | 1.4772 | 3.1718 | 3.1718 | 3.1718 | Si2 | 2.3396 | 3.1718 | 3.1718 | 3.1718 | 1.4772 | 1.4772 | 1.4772 | H3 | 1.4772 | 3.1718 | 2.3988 | 2.3988 | 4.3601 | 3.6410 | 3.6410 | H4 | 1.4772 | 3.1718 | 2.3988 | 2.3988 | 3.6410 | 3.6410 | 4.3601 | H5 | 1.4772 | 3.1718 | 2.3988 | 2.3988 | 3.6410 | 4.3601 | 3.6410 | H6 | 3.1718 | 1.4772 | 4.3601 | 3.6410 | 3.6410 | 2.3988 | 2.3988 | H7 | 3.1718 | 1.4772 | 3.6410 | 3.6410 | 4.3601 | 2.3988 | 2.3988 | H8 | 3.1718 | 1.4772 | 3.6410 | 4.3601 | 3.6410 | 2.3988 | 2.3988 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.357 | Si1 | Si2 | H7 | 110.357 | |
Si1 | Si2 | H8 | 110.357 | Si2 | Si1 | H3 | 110.357 | |
Si2 | Si1 | H4 | 110.357 | Si2 | Si1 | H5 | 110.357 | |
H3 | Si1 | H4 | 108.571 | H3 | Si1 | H5 | 108.571 | |
H4 | Si1 | H5 | 108.571 | H6 | Si2 | H7 | 108.571 | |
H6 | Si2 | H8 | 108.571 | H7 | Si2 | H8 | 108.571 |