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 | -581.577959 |
Energy at 298.15K | -581.583880 |
HF Energy | -581.339181 |
Nuclear repulsion energy | 90.146132 |
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 | 2273 | 2101 | 0.00 | |||
2 | A1g | 958 | 886 | 0.00 | |||
3 | A1g | 439 | 406 | 0.00 | |||
4 | A1u | 133 | 123 | 0.00 | |||
5 | A2u | 2264 | 2092 | 130.55 | |||
6 | A2u | 883 | 816 | 574.36 | |||
7 | Eg | 2273 | 2101 | 0.00 | |||
7 | Eg | 2273 | 2101 | 0.00 | |||
8 | Eg | 972 | 898 | 0.00 | |||
8 | Eg | 972 | 898 | 0.00 | |||
9 | Eg | 652 | 603 | 0.00 | |||
9 | Eg | 652 | 603 | 0.00 | |||
10 | Eu | 2281 | 2108 | 208.83 | |||
10 | Eu | 2281 | 2108 | 208.83 | |||
11 | Eu | 987 | 912 | 102.53 | |||
11 | Eu | 987 | 912 | 102.54 | |||
12 | Eu | 383 | 354 | 25.42 | |||
12 | Eu | 383 | 354 | 25.42 |
A | B | C |
---|---|---|
1.42956 | 0.16600 | 0.16600 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.182 |
Si2 | 0.000 | 0.000 | -1.182 |
H3 | 0.000 | 1.396 | 1.698 |
H4 | -1.209 | -0.698 | 1.698 |
H5 | 1.209 | -0.698 | 1.698 |
H6 | 0.000 | -1.396 | -1.698 |
H7 | -1.209 | 0.698 | -1.698 |
H8 | 1.209 | 0.698 | -1.698 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3647 | 1.4887 | 1.4887 | 1.4887 | 3.2011 | 3.2011 | 3.2011 | Si2 | 2.3647 | 3.2011 | 3.2011 | 3.2011 | 1.4887 | 1.4887 | 1.4887 | H3 | 1.4887 | 3.2011 | 2.4187 | 2.4187 | 4.3971 | 3.6720 | 3.6720 | H4 | 1.4887 | 3.2011 | 2.4187 | 2.4187 | 3.6720 | 3.6720 | 4.3971 | H5 | 1.4887 | 3.2011 | 2.4187 | 2.4187 | 3.6720 | 4.3971 | 3.6720 | H6 | 3.2011 | 1.4887 | 4.3971 | 3.6720 | 3.6720 | 2.4187 | 2.4187 | H7 | 3.2011 | 1.4887 | 3.6720 | 3.6720 | 4.3971 | 2.4187 | 2.4187 | H8 | 3.2011 | 1.4887 | 3.6720 | 4.3971 | 3.6720 | 2.4187 | 2.4187 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.270 | Si1 | Si2 | H7 | 110.270 | |
Si1 | Si2 | H8 | 110.270 | Si2 | Si1 | H3 | 110.270 | |
Si2 | Si1 | H4 | 110.270 | Si2 | Si1 | H5 | 110.270 | |
H3 | Si1 | H4 | 108.661 | H3 | Si1 | H5 | 108.661 | |
H4 | Si1 | H5 | 108.661 | H6 | Si2 | H7 | 108.661 | |
H6 | Si2 | H8 | 108.661 | H7 | Si2 | H8 | 108.661 |