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 | -581.699680 |
Energy at 298.15K | -581.705542 |
HF Energy | -581.376061 |
Nuclear repulsion energy | 90.639240 |
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 | 2231 | 2153 | 0.00 | |||
2 | A1g | 935 | 902 | 0.00 | |||
3 | A1g | 438 | 422 | 0.00 | |||
4 | A1u | 134 | 130 | 0.00 | |||
5 | A2u | 2222 | 2144 | 0.00 | |||
6 | A2u | 861 | 831 | 0.00 | |||
7 | Eg | 2230 | 2152 | 0.00 | |||
7 | Eg | 2230 | 2152 | 0.00 | |||
8 | Eg | 952 | 919 | 0.00 | |||
8 | Eg | 952 | 918 | 0.00 | |||
9 | Eg | 637 | 614 | 0.00 | |||
9 | Eg | 636 | 614 | 0.00 | |||
10 | Eu | 2239 | 2160 | 0.00 | |||
10 | Eu | 2238 | 2160 | 0.00 | |||
11 | Eu | 966 | 932 | 0.00 | |||
11 | Eu | 966 | 932 | 0.00 | |||
12 | Eu | 372 | 359 | 0.00 | |||
12 | Eu | 371 | 358 | 0.00 |
A | B | C |
---|---|---|
1.44136 | 0.16810 | 0.16810 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.174 |
Si2 | 0.000 | 0.000 | -1.174 |
H3 | 0.000 | 1.391 | 1.690 |
H4 | -1.204 | -0.695 | 1.690 |
H5 | 1.204 | -0.695 | 1.690 |
H6 | 0.000 | -1.391 | -1.690 |
H7 | -1.204 | 0.695 | -1.690 |
H8 | 1.204 | 0.695 | -1.690 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3488 | 1.4831 | 1.4831 | 1.4831 | 3.1839 | 3.1839 | 3.1839 | Si2 | 2.3488 | 3.1839 | 3.1839 | 3.1839 | 1.4831 | 1.4831 | 1.4831 | H3 | 1.4831 | 3.1839 | 2.4088 | 2.4088 | 4.3768 | 3.6543 | 3.6543 | H4 | 1.4831 | 3.1839 | 2.4088 | 2.4088 | 3.6543 | 3.6543 | 4.3768 | H5 | 1.4831 | 3.1839 | 2.4088 | 2.4088 | 3.6543 | 4.3768 | 3.6543 | H6 | 3.1839 | 1.4831 | 4.3768 | 3.6543 | 3.6543 | 2.4088 | 2.4088 | H7 | 3.1839 | 1.4831 | 3.6543 | 3.6543 | 4.3768 | 2.4088 | 2.4088 | H8 | 3.1839 | 1.4831 | 3.6543 | 4.3768 | 3.6543 | 2.4088 | 2.4088 |
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 | 108.600 | H6 | Si2 | H7 | 108.600 | |
H6 | Si2 | H8 | 108.600 | H7 | Si2 | H8 | 108.600 |