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 | -581.697091 |
Energy at 298.15K | -581.702949 |
HF Energy | -581.371507 |
Nuclear repulsion energy | 90.556622 |
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 | 2237 | 2177 | 0.00 | |||
2 | A1g | 927 | 903 | 0.00 | |||
3 | A1g | 438 | 426 | 0.00 | |||
4 | A1u | 139 | 135 | 0.00 | |||
5 | A2u | 2229 | 2169 | 0.00 | |||
6 | A2u | 852 | 830 | 0.00 | |||
7 | Eg | 2240 | 2180 | 0.00 | |||
7 | Eg | 2240 | 2180 | 0.00 | |||
8 | Eg | 948 | 923 | 0.00 | |||
8 | Eg | 948 | 923 | 0.00 | |||
9 | Eg | 635 | 618 | 0.00 | |||
9 | Eg | 635 | 618 | 0.00 | |||
10 | Eu | 2249 | 2189 | 0.00 | |||
10 | Eu | 2249 | 2189 | 0.00 | |||
11 | Eu | 962 | 937 | 0.00 | |||
11 | Eu | 961 | 936 | 0.00 | |||
12 | Eu | 370 | 360 | 0.00 | |||
12 | Eu | 369 | 359 | 0.00 |
A | B | C |
---|---|---|
1.43570 | 0.16789 | 0.16789 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.175 |
Si2 | 0.000 | 0.000 | -1.175 |
H3 | 0.000 | 1.393 | 1.689 |
H4 | -1.207 | -0.697 | 1.689 |
H5 | 1.207 | -0.697 | 1.689 |
H6 | 0.000 | -1.393 | -1.689 |
H7 | -1.207 | 0.697 | -1.689 |
H8 | 1.207 | 0.697 | -1.689 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3505 | 1.4853 | 1.4853 | 1.4853 | 3.1855 | 3.1855 | 3.1855 | Si2 | 2.3505 | 3.1855 | 3.1855 | 3.1855 | 1.4853 | 1.4853 | 1.4853 | H3 | 1.4853 | 3.1855 | 2.4136 | 2.4136 | 4.3797 | 3.6546 | 3.6546 | H4 | 1.4853 | 3.1855 | 2.4136 | 2.4136 | 3.6546 | 3.6546 | 4.3797 | H5 | 1.4853 | 3.1855 | 2.4136 | 2.4136 | 3.6546 | 4.3797 | 3.6546 | H6 | 3.1855 | 1.4853 | 4.3797 | 3.6546 | 3.6546 | 2.4136 | 2.4136 | H7 | 3.1855 | 1.4853 | 3.6546 | 3.6546 | 4.3797 | 2.4136 | 2.4136 | H8 | 3.1855 | 1.4853 | 3.6546 | 4.3797 | 3.6546 | 2.4136 | 2.4136 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.248 | Si1 | Si2 | H7 | 110.248 | |
Si1 | Si2 | H8 | 110.248 | Si2 | Si1 | H3 | 110.248 | |
Si2 | Si1 | H4 | 110.248 | Si2 | Si1 | H5 | 110.248 | |
H3 | Si1 | H4 | 108.683 | H3 | Si1 | H5 | 108.683 | |
H4 | Si1 | H5 | 108.683 | H6 | Si2 | H7 | 108.683 | |
H6 | Si2 | H8 | 108.683 | H7 | Si2 | H8 | 108.683 |