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 | -581.621571 |
Energy at 298.15K | -581.627375 |
HF Energy | -581.340778 |
Nuclear repulsion energy | 89.909846 |
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 | 2255 | 2203 | 0.00 | |||
2 | A1g | 941 | 919 | 0.00 | |||
3 | A1g | 453 | 443 | 0.00 | |||
4 | A1u | 136 | 133 | 0.00 | |||
5 | A2u | 2247 | 2195 | 0.00 | |||
6 | A2u | 866 | 846 | 0.00 | |||
7 | Eg | 2263 | 2211 | 0.00 | |||
7 | Eg | 2263 | 2211 | 0.00 | |||
8 | Eg | 946 | 924 | 0.00 | |||
8 | Eg | 946 | 924 | 0.00 | |||
9 | Eg | 650 | 635 | 0.00 | |||
9 | Eg | 650 | 635 | 0.00 | |||
10 | Eu | 2271 | 2218 | 0.00 | |||
10 | Eu | 2271 | 2218 | 0.00 | |||
11 | Eu | 962 | 940 | 0.00 | |||
11 | Eu | 962 | 939 | 0.00 | |||
12 | Eu | 378 | 369 | 0.00 | |||
12 | Eu | 377 | 369 | 0.00 |
A | B | C |
---|---|---|
1.41604 | 0.16542 | 0.16542 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.184 |
Si2 | 0.000 | 0.000 | -1.184 |
H3 | 0.000 | 1.403 | 1.700 |
H4 | -1.215 | -0.702 | 1.700 |
H5 | 1.215 | -0.702 | 1.700 |
H6 | 0.000 | -1.403 | -1.700 |
H7 | -1.215 | 0.702 | -1.700 |
H8 | 1.215 | 0.702 | -1.700 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3686 | 1.4949 | 1.4949 | 1.4949 | 3.2076 | 3.2076 | 3.2076 | Si2 | 2.3686 | 3.2076 | 3.2076 | 3.2076 | 1.4949 | 1.4949 | 1.4949 | H3 | 1.4949 | 3.2076 | 2.4303 | 2.4303 | 4.4087 | 3.6784 | 3.6784 | H4 | 1.4949 | 3.2076 | 2.4303 | 2.4303 | 3.6784 | 3.6784 | 4.4087 | H5 | 1.4949 | 3.2076 | 2.4303 | 2.4303 | 3.6784 | 4.4087 | 3.6784 | H6 | 3.2076 | 1.4949 | 4.4087 | 3.6784 | 3.6784 | 2.4303 | 2.4303 | H7 | 3.2076 | 1.4949 | 3.6784 | 3.6784 | 4.4087 | 2.4303 | 2.4303 | H8 | 3.2076 | 1.4949 | 3.6784 | 4.4087 | 3.6784 | 2.4303 | 2.4303 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.186 | Si1 | Si2 | H7 | 110.186 | |
Si1 | Si2 | H8 | 110.186 | Si2 | Si1 | H3 | 110.186 | |
Si2 | Si1 | H4 | 110.186 | Si2 | Si1 | H5 | 110.186 | |
H3 | Si1 | H4 | 108.747 | H3 | Si1 | H5 | 108.747 | |
H4 | Si1 | H5 | 108.747 | H6 | Si2 | H7 | 108.747 | |
H6 | Si2 | H8 | 108.747 | H7 | Si2 | H8 | 108.747 |