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 | -581.528071 |
Energy at 298.15K | -581.533943 |
HF Energy | -581.304525 |
Nuclear repulsion energy | 90.695103 |
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 | 2251 | 2138 | 0.00 | |||
2 | A1g | 943 | 896 | 0.00 | |||
3 | A1g | 456 | 433 | 0.00 | |||
4 | A1u | 137 | 130 | 0.00 | |||
5 | A2u | 2241 | 2128 | 143.00 | |||
6 | A2u | 868 | 825 | 525.47 | |||
7 | Eg | 2256 | 2142 | 0.00 | |||
7 | Eg | 2256 | 2142 | 0.00 | |||
8 | Eg | 945 | 897 | 0.00 | |||
8 | Eg | 945 | 897 | 0.00 | |||
9 | Eg | 651 | 618 | 0.00 | |||
9 | Eg | 651 | 618 | 0.00 | |||
10 | Eu | 2263 | 2150 | 248.52 | |||
10 | Eu | 2263 | 2150 | 248.52 | |||
11 | Eu | 960 | 912 | 92.90 | |||
11 | Eu | 960 | 912 | 92.90 | |||
12 | Eu | 381 | 362 | 24.82 | |||
12 | Eu | 381 | 362 | 24.82 |
A | B | C |
---|---|---|
1.42429 | 0.16950 | 0.16950 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.168 |
Si2 | 0.000 | 0.000 | -1.168 |
H3 | 0.000 | 1.399 | 1.690 |
H4 | -1.212 | -0.700 | 1.690 |
H5 | 1.212 | -0.700 | 1.690 |
H6 | 0.000 | -1.399 | -1.690 |
H7 | -1.212 | 0.700 | -1.690 |
H8 | 1.212 | 0.700 | -1.690 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3350 | 1.4934 | 1.4934 | 1.4934 | 3.1816 | 3.1816 | 3.1816 | Si2 | 2.3350 | 3.1816 | 3.1816 | 3.1816 | 1.4934 | 1.4934 | 1.4934 | H3 | 1.4934 | 3.1816 | 2.4232 | 2.4232 | 4.3878 | 3.6580 | 3.6580 | H4 | 1.4934 | 3.1816 | 2.4232 | 2.4232 | 3.6580 | 3.6580 | 4.3878 | H5 | 1.4934 | 3.1816 | 2.4232 | 2.4232 | 3.6580 | 4.3878 | 3.6580 | H6 | 3.1816 | 1.4934 | 4.3878 | 3.6580 | 3.6580 | 2.4232 | 2.4232 | H7 | 3.1816 | 1.4934 | 3.6580 | 3.6580 | 4.3878 | 2.4232 | 2.4232 | H8 | 3.1816 | 1.4934 | 3.6580 | 4.3878 | 3.6580 | 2.4232 | 2.4232 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.477 | Si1 | Si2 | H7 | 110.477 | |
Si1 | Si2 | H8 | 110.477 | Si2 | Si1 | H3 | 110.477 | |
Si2 | Si1 | H4 | 110.477 | Si2 | Si1 | H5 | 110.477 | |
H3 | Si1 | H4 | 108.447 | H3 | Si1 | H5 | 108.447 | |
H4 | Si1 | H5 | 108.447 | H6 | Si2 | H7 | 108.447 | |
H6 | Si2 | H8 | 108.447 | H7 | Si2 | H8 | 108.447 |