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 | -581.370184 |
Energy at 298.15K | -581.375894 |
HF Energy | -581.214050 |
Nuclear repulsion energy | 88.764050 |
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 | 2105 | 2029 | 0.00 | |||
2 | A1g | 885 | 853 | 0.00 | |||
3 | A1g | 413 | 397 | 0.00 | |||
4 | A1u | 123 | 118 | 0.00 | |||
5 | A2u | 2095 | 2018 | 147.08 | |||
6 | A2u | 820 | 791 | 500.73 | |||
7 | Eg | 2114 | 2037 | 0.00 | |||
7 | Eg | 2114 | 2037 | 0.00 | |||
8 | Eg | 901 | 868 | 0.00 | |||
8 | Eg | 901 | 868 | 0.00 | |||
9 | Eg | 622 | 599 | 0.00 | |||
9 | Eg | 622 | 599 | 0.00 | |||
10 | Eu | 2122 | 2045 | 254.06 | |||
10 | Eu | 2122 | 2045 | 254.06 | |||
11 | Eu | 916 | 882 | 91.98 | |||
11 | Eu | 916 | 882 | 91.98 | |||
12 | Eu | 374 | 361 | 24.52 | |||
12 | Eu | 374 | 361 | 24.52 |
A | B | C |
---|---|---|
1.37794 | 0.16154 | 0.16154 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.197 |
Si2 | 0.000 | 0.000 | -1.197 |
H3 | 0.000 | 1.422 | 1.727 |
H4 | -1.232 | -0.711 | 1.727 |
H5 | 1.232 | -0.711 | 1.727 |
H6 | 0.000 | -1.422 | -1.727 |
H7 | -1.232 | 0.711 | -1.727 |
H8 | 1.232 | 0.711 | -1.727 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3944 | 1.5179 | 1.5179 | 1.5179 | 3.2519 | 3.2519 | 3.2519 | Si2 | 2.3944 | 3.2519 | 3.2519 | 3.2519 | 1.5179 | 1.5179 | 1.5179 | H3 | 1.5179 | 3.2519 | 2.4636 | 2.4636 | 4.4748 | 3.7356 | 3.7356 | H4 | 1.5179 | 3.2519 | 2.4636 | 2.4636 | 3.7356 | 3.7356 | 4.4748 | H5 | 1.5179 | 3.2519 | 2.4636 | 2.4636 | 3.7356 | 4.4748 | 3.7356 | H6 | 3.2519 | 1.5179 | 4.4748 | 3.7356 | 3.7356 | 2.4636 | 2.4636 | H7 | 3.2519 | 1.5179 | 3.7356 | 3.7356 | 4.4748 | 2.4636 | 2.4636 | H8 | 3.2519 | 1.5179 | 3.7356 | 4.4748 | 3.7356 | 2.4636 | 2.4636 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.432 | Si1 | Si2 | H7 | 110.432 | |
Si1 | Si2 | H8 | 110.432 | Si2 | Si1 | H3 | 110.432 | |
Si2 | Si1 | H4 | 110.432 | Si2 | Si1 | H5 | 110.432 | |
H3 | Si1 | H4 | 108.494 | H3 | Si1 | H5 | 108.494 | |
H4 | Si1 | H5 | 108.494 | H6 | Si2 | H7 | 108.494 | |
H6 | Si2 | H8 | 108.494 | H7 | Si2 | H8 | 108.494 |