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 | -579.171038 |
Energy at 298.15K | |
HF Energy | -579.127051 |
Nuclear repulsion energy | 89.781084 |
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 | 2204 | 2204 | 0.00 | |||
2 | A1g | 901 | 901 | 0.00 | |||
3 | A1g | 402 | 402 | 0.00 | |||
4 | A1u | 123 | 123 | 0.00 | |||
5 | A2u | 2194 | 2194 | 125.87 | |||
6 | A2u | 836 | 836 | 499.77 | |||
7 | Eg | 2208 | 2208 | 0.00 | |||
7 | Eg | 2208 | 2208 | 0.00 | |||
8 | Eg | 944 | 944 | 0.00 | |||
8 | Eg | 944 | 944 | 0.00 | |||
9 | Eg | 632 | 632 | 0.00 | |||
9 | Eg | 632 | 632 | 0.00 | |||
10 | Eu | 2218 | 2218 | 202.94 | |||
10 | Eu | 2218 | 2218 | 202.95 | |||
11 | Eu | 955 | 955 | 94.01 | |||
11 | Eu | 955 | 955 | 94.01 | |||
12 | Eu | 386 | 386 | 22.84 | |||
12 | Eu | 386 | 386 | 22.84 |
A | B | C |
---|---|---|
1.41302 | 0.16486 | 0.16486 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.186 |
Si2 | 0.000 | 0.000 | -1.186 |
H3 | 0.000 | 1.405 | 1.702 |
H4 | -1.216 | -0.702 | 1.702 |
H5 | 1.216 | -0.702 | 1.702 |
H6 | 0.000 | -1.405 | -1.702 |
H7 | -1.216 | 0.702 | -1.702 |
H8 | 1.216 | 0.702 | -1.702 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3729 | 1.4963 | 1.4963 | 1.4963 | 3.2121 | 3.2121 | 3.2121 | Si2 | 2.3729 | 3.2121 | 3.2121 | 3.2121 | 1.4963 | 1.4963 | 1.4963 | H3 | 1.4963 | 3.2121 | 2.4329 | 2.4329 | 4.4139 | 3.6829 | 3.6829 | H4 | 1.4963 | 3.2121 | 2.4329 | 2.4329 | 3.6829 | 3.6829 | 4.4139 | H5 | 1.4963 | 3.2121 | 2.4329 | 2.4329 | 3.6829 | 4.4139 | 3.6829 | H6 | 3.2121 | 1.4963 | 4.4139 | 3.6829 | 3.6829 | 2.4329 | 2.4329 | H7 | 3.2121 | 1.4963 | 3.6829 | 3.6829 | 4.4139 | 2.4329 | 2.4329 | H8 | 3.2121 | 1.4963 | 3.6829 | 4.4139 | 3.6829 | 2.4329 | 2.4329 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.165 | Si1 | Si2 | H7 | 110.165 | |
Si1 | Si2 | H8 | 110.165 | Si2 | Si1 | H3 | 110.165 | |
Si2 | Si1 | H4 | 110.165 | Si2 | Si1 | H5 | 110.165 | |
H3 | Si1 | H4 | 108.769 | H3 | Si1 | H5 | 108.769 | |
H4 | Si1 | H5 | 108.769 | H6 | Si2 | H7 | 108.769 | |
H6 | Si2 | H8 | 108.769 | H7 | Si2 | H8 | 108.769 |