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 | -581.605430 |
Energy at 298.15K | -581.611298 |
HF Energy | -581.339144 |
Nuclear repulsion energy | 90.009033 |
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 | 2235 | 2144 | 0.00 | |||
2 | A1g | 934 | 896 | 0.00 | |||
3 | A1g | 435 | 417 | 0.00 | |||
4 | A1u | 136 | 130 | 0.00 | |||
5 | A2u | 2226 | 2135 | 118.27 | |||
6 | A2u | 862 | 827 | 531.80 | |||
7 | Eg | 2237 | 2146 | 0.00 | |||
7 | Eg | 2237 | 2146 | 0.00 | |||
8 | Eg | 951 | 912 | 0.00 | |||
8 | Eg | 951 | 912 | 0.00 | |||
9 | Eg | 639 | 613 | 0.00 | |||
9 | Eg | 639 | 613 | 0.00 | |||
10 | Eu | 2245 | 2154 | 186.58 | |||
10 | Eu | 2245 | 2154 | 186.58 | |||
11 | Eu | 964 | 925 | 92.52 | |||
11 | Eu | 964 | 925 | 92.52 | |||
12 | Eu | 378 | 363 | 23.35 | |||
12 | Eu | 378 | 363 | 23.35 |
A | B | C |
---|---|---|
1.42104 | 0.16574 | 0.16574 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.183 |
Si2 | 0.000 | 0.000 | -1.183 |
H3 | 0.000 | 1.401 | 1.700 |
H4 | -1.213 | -0.700 | 1.700 |
H5 | 1.213 | -0.700 | 1.700 |
H6 | 0.000 | -1.401 | -1.700 |
H7 | -1.213 | 0.700 | -1.700 |
H8 | 1.213 | 0.700 | -1.700 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3658 | 1.4932 | 1.4932 | 1.4932 | 3.2056 | 3.2056 | 3.2056 | Si2 | 2.3658 | 3.2056 | 3.2056 | 3.2056 | 1.4932 | 1.4932 | 1.4932 | H3 | 1.4932 | 3.2056 | 2.4260 | 2.4260 | 4.4061 | 3.6781 | 3.6781 | H4 | 1.4932 | 3.2056 | 2.4260 | 2.4260 | 3.6781 | 3.6781 | 4.4061 | H5 | 1.4932 | 3.2056 | 2.4260 | 2.4260 | 3.6781 | 4.4061 | 3.6781 | H6 | 3.2056 | 1.4932 | 4.4061 | 3.6781 | 3.6781 | 2.4260 | 2.4260 | H7 | 3.2056 | 1.4932 | 3.6781 | 3.6781 | 4.4061 | 2.4260 | 2.4260 | H8 | 3.2056 | 1.4932 | 3.6781 | 4.4061 | 3.6781 | 2.4260 | 2.4260 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.281 | Si1 | Si2 | H7 | 110.281 | |
Si1 | Si2 | H8 | 110.281 | Si2 | Si1 | H3 | 110.281 | |
Si2 | Si1 | H4 | 110.281 | Si2 | Si1 | H5 | 110.281 | |
H3 | Si1 | H4 | 108.650 | H3 | Si1 | H5 | 108.650 | |
H4 | Si1 | H5 | 108.650 | H6 | Si2 | H7 | 108.650 | |
H6 | Si2 | H8 | 108.650 | H7 | Si2 | H8 | 108.650 |