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 | -581.635067 |
Energy at 298.15K | -581.641027 |
HF Energy | -581.349892 |
Nuclear repulsion energy | 90.659985 |
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 | 2282 | 2175 | 0.00 | |||
2 | A1g | 958 | 912 | 0.00 | |||
3 | A1g | 446 | 425 | 0.00 | |||
4 | A1u | 147 | 140 | 0.00 | |||
5 | A2u | 2274 | 2166 | 126.85 | |||
6 | A2u | 879 | 837 | 601.38 | |||
7 | Eg | 2286 | 2178 | 0.00 | |||
7 | Eg | 2286 | 2178 | 0.00 | |||
8 | Eg | 972 | 926 | 0.00 | |||
8 | Eg | 972 | 926 | 0.00 | |||
9 | Eg | 656 | 625 | 0.00 | |||
9 | Eg | 656 | 625 | 0.00 | |||
10 | Eu | 2294 | 2186 | 221.20 | |||
10 | Eu | 2294 | 2186 | 221.20 | |||
11 | Eu | 987 | 941 | 108.02 | |||
11 | Eu | 987 | 941 | 108.02 | |||
12 | Eu | 386 | 367 | 29.74 | |||
12 | Eu | 386 | 367 | 29.74 |
A | B | C |
---|---|---|
1.44436 | 0.16794 | 0.16794 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.176 |
Si2 | 0.000 | 0.000 | -1.176 |
H3 | 0.000 | 1.389 | 1.687 |
H4 | -1.203 | -0.695 | 1.687 |
H5 | 1.203 | -0.695 | 1.687 |
H6 | 0.000 | -1.389 | -1.687 |
H7 | -1.203 | 0.695 | -1.687 |
H8 | 1.203 | 0.695 | -1.687 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3512 | 1.4804 | 1.4804 | 1.4804 | 3.1820 | 3.1820 | 3.1820 | Si2 | 2.3512 | 3.1820 | 3.1820 | 3.1820 | 1.4804 | 1.4804 | 1.4804 | H3 | 1.4804 | 3.1820 | 2.4063 | 2.4063 | 4.3710 | 3.6490 | 3.6490 | H4 | 1.4804 | 3.1820 | 2.4063 | 2.4063 | 3.6490 | 3.6490 | 4.3710 | H5 | 1.4804 | 3.1820 | 2.4063 | 2.4063 | 3.6490 | 4.3710 | 3.6490 | H6 | 3.1820 | 1.4804 | 4.3710 | 3.6490 | 3.6490 | 2.4063 | 2.4063 | H7 | 3.1820 | 1.4804 | 3.6490 | 3.6490 | 4.3710 | 2.4063 | 2.4063 | H8 | 3.1820 | 1.4804 | 3.6490 | 4.3710 | 3.6490 | 2.4063 | 2.4063 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.211 | Si1 | Si2 | H7 | 110.211 | |
Si1 | Si2 | H8 | 110.211 | Si2 | Si1 | H3 | 110.211 | |
Si2 | Si1 | H4 | 110.211 | Si2 | Si1 | H5 | 110.211 | |
H3 | Si1 | H4 | 108.722 | H3 | Si1 | H5 | 108.722 | |
H4 | Si1 | H5 | 108.722 | H6 | Si2 | H7 | 108.722 | |
H6 | Si2 | H8 | 108.722 | H7 | Si2 | H8 | 108.722 |