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 | -581.558340 |
Energy at 298.15K | -581.564235 |
HF Energy | -581.342696 |
Nuclear repulsion energy | 90.624705 |
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 | 2194 | 2113 | 0.00 | |||
2 | A1g | 934 | 899 | 0.00 | |||
3 | A1g | 441 | 425 | 0.00 | |||
4 | A1u | 145 | 140 | 0.00 | |||
5 | A2u | 2185 | 2104 | 0.00 | |||
6 | A2u | 859 | 827 | 0.00 | |||
7 | Eg | 2194 | 2112 | 0.00 | |||
7 | Eg | 2194 | 2112 | 0.00 | |||
8 | Eg | 935 | 900 | 0.00 | |||
8 | Eg | 934 | 900 | 0.00 | |||
9 | Eg | 647 | 623 | 0.00 | |||
9 | Eg | 647 | 623 | 0.00 | |||
10 | Eu | 2202 | 2120 | 0.00 | |||
10 | Eu | 2202 | 2120 | 0.00 | |||
11 | Eu | 950 | 915 | 0.00 | |||
11 | Eu | 950 | 914 | 0.00 | |||
12 | Eu | 389 | 375 | 0.00 | |||
12 | Eu | 389 | 374 | 0.00 |
A | B | C |
---|---|---|
1.42650 | 0.16892 | 0.16892 |
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 | 1.398 | 1.690 |
H4 | -1.211 | -0.699 | 1.690 |
H5 | 1.211 | -0.699 | 1.690 |
H6 | 0.000 | -1.398 | -1.690 |
H7 | -1.211 | 0.699 | -1.690 |
H8 | 1.211 | 0.699 | -1.690 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3403 | 1.4915 | 1.4915 | 1.4915 | 3.1837 | 3.1837 | 3.1837 | Si2 | 2.3403 | 3.1837 | 3.1837 | 3.1837 | 1.4915 | 1.4915 | 1.4915 | H3 | 1.4915 | 3.1837 | 2.4213 | 2.4213 | 4.3868 | 3.6580 | 3.6580 | H4 | 1.4915 | 3.1837 | 2.4213 | 2.4213 | 3.6580 | 3.6580 | 4.3868 | H5 | 1.4915 | 3.1837 | 2.4213 | 2.4213 | 3.6580 | 4.3868 | 3.6580 | H6 | 3.1837 | 1.4915 | 4.3868 | 3.6580 | 3.6580 | 2.4213 | 2.4213 | H7 | 3.1837 | 1.4915 | 3.6580 | 3.6580 | 4.3868 | 2.4213 | 2.4213 | H8 | 3.1837 | 1.4915 | 3.6580 | 4.3868 | 3.6580 | 2.4213 | 2.4213 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.404 | Si1 | Si2 | H7 | 110.404 | |
Si1 | Si2 | H8 | 110.404 | Si2 | Si1 | H3 | 110.404 | |
Si2 | Si1 | H4 | 110.404 | Si2 | Si1 | H5 | 110.404 | |
H3 | Si1 | H4 | 108.522 | H3 | Si1 | H5 | 108.522 | |
H4 | Si1 | H5 | 108.522 | H6 | Si2 | H7 | 108.522 | |
H6 | Si2 | H8 | 108.522 | H7 | Si2 | H8 | 108.522 |
Electronic state