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 | -581.693529 |
Energy at 298.15K | -581.699728 |
HF Energy | -581.376706 |
Nuclear repulsion energy | 90.658311 |
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 | 2242 | 2242 | 0.00 | |||
2 | A1g | 944 | 944 | 0.00 | |||
3 | A1g | 439 | 439 | 0.00 | |||
4 | A1u | 140 | 140 | 0.00 | |||
5 | A2u | 2233 | 2233 | 121.01 | |||
6 | A2u | 868 | 868 | 536.38 | |||
7 | Eg | 2240 | 2240 | 0.00 | |||
7 | Eg | 2240 | 2240 | 0.00 | |||
8 | Eg | 958 | 958 | 0.00 | |||
8 | Eg | 958 | 958 | 0.00 | |||
9 | Eg | 644 | 644 | 0.00 | |||
9 | Eg | 644 | 644 | 0.00 | |||
10 | Eu | 2249 | 2249 | 203.82 | |||
10 | Eu | 2249 | 2249 | 203.83 | |||
11 | Eu | 972 | 972 | 89.58 | |||
11 | Eu | 972 | 972 | 89.59 | |||
12 | Eu | 377 | 377 | 23.33 | |||
12 | Eu | 377 | 377 | 23.33 |
A | B | C |
---|---|---|
1.44263 | 0.16806 | 0.16806 |
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 | 1.390 | 1.688 |
H4 | -1.204 | -0.695 | 1.688 |
H5 | 1.204 | -0.695 | 1.688 |
H6 | 0.000 | -1.390 | -1.688 |
H7 | -1.204 | 0.695 | -1.688 |
H8 | 1.204 | 0.695 | -1.688 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3498 | 1.4817 | 1.4817 | 1.4817 | 3.1824 | 3.1824 | 3.1824 | Si2 | 2.3498 | 3.1824 | 3.1824 | 3.1824 | 1.4817 | 1.4817 | 1.4817 | H3 | 1.4817 | 3.1824 | 2.4078 | 2.4078 | 4.3732 | 3.6507 | 3.6507 | H4 | 1.4817 | 3.1824 | 2.4078 | 2.4078 | 3.6507 | 3.6507 | 4.3732 | H5 | 1.4817 | 3.1824 | 2.4078 | 2.4078 | 3.6507 | 4.3732 | 3.6507 | H6 | 3.1824 | 1.4817 | 4.3732 | 3.6507 | 3.6507 | 2.4078 | 2.4078 | H7 | 3.1824 | 1.4817 | 3.6507 | 3.6507 | 4.3732 | 2.4078 | 2.4078 | H8 | 3.1824 | 1.4817 | 3.6507 | 4.3732 | 3.6507 | 2.4078 | 2.4078 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.254 | Si1 | Si2 | H7 | 110.254 | |
Si1 | Si2 | H8 | 110.254 | Si2 | Si1 | H3 | 110.254 | |
Si2 | Si1 | H4 | 110.254 | Si2 | Si1 | H5 | 110.254 | |
H3 | Si1 | H4 | 108.677 | H3 | Si1 | H5 | 108.677 | |
H4 | Si1 | H5 | 108.677 | H6 | Si2 | H7 | 108.677 | |
H6 | Si2 | H8 | 108.677 | H7 | Si2 | H8 | 108.677 |