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 | -581.611336 |
Energy at 298.15K | -581.617175 |
HF Energy | -581.339122 |
Nuclear repulsion energy | 89.993413 |
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 | 2226 | 2122 | 0.00 | |||
2 | A1g | 927 | 883 | 0.00 | |||
3 | A1g | 434 | 413 | 0.00 | |||
4 | A1u | 133 | 127 | 0.00 | |||
5 | A2u | 2218 | 2114 | 0.00 | |||
6 | A2u | 855 | 815 | 0.00 | |||
7 | Eg | 2230 | 2125 | 0.00 | |||
7 | Eg | 2230 | 2125 | 0.00 | |||
8 | Eg | 945 | 901 | 0.00 | |||
8 | Eg | 945 | 901 | 0.00 | |||
9 | Eg | 633 | 604 | 0.00 | |||
9 | Eg | 633 | 604 | 0.00 | |||
10 | Eu | 2238 | 2133 | 0.00 | |||
10 | Eu | 2238 | 2133 | 0.00 | |||
11 | Eu | 959 | 914 | 0.00 | |||
11 | Eu | 958 | 913 | 0.00 | |||
12 | Eu | 373 | 356 | 0.00 | |||
12 | Eu | 373 | 355 | 0.00 |
A | B | C |
---|---|---|
1.41993 | 0.16575 | 0.16575 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.183 |
Si2 | 0.000 | 0.000 | -1.183 |
H3 | 0.000 | 1.401 | 1.702 |
H4 | -1.213 | -0.701 | 1.702 |
H5 | 1.213 | -0.701 | 1.702 |
H6 | 0.000 | -1.401 | -1.702 |
H7 | -1.213 | 0.701 | -1.702 |
H8 | 1.213 | 0.701 | -1.702 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3653 | 1.4942 | 1.4942 | 1.4942 | 3.2066 | 3.2066 | 3.2066 | Si2 | 2.3653 | 3.2066 | 3.2066 | 3.2066 | 1.4942 | 1.4942 | 1.4942 | H3 | 1.4942 | 3.2066 | 2.4269 | 2.4269 | 4.4085 | 3.6803 | 3.6803 | H4 | 1.4942 | 3.2066 | 2.4269 | 2.4269 | 3.6803 | 3.6803 | 4.4085 | H5 | 1.4942 | 3.2066 | 2.4269 | 2.4269 | 3.6803 | 4.4085 | 3.6803 | H6 | 3.2066 | 1.4942 | 4.4085 | 3.6803 | 3.6803 | 2.4269 | 2.4269 | H7 | 3.2066 | 1.4942 | 3.6803 | 3.6803 | 4.4085 | 2.4269 | 2.4269 | H8 | 3.2066 | 1.4942 | 3.6803 | 4.4085 | 3.6803 | 2.4269 | 2.4269 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.320 | Si1 | Si2 | H7 | 110.320 | |
Si1 | Si2 | H8 | 110.320 | Si2 | Si1 | H3 | 110.320 | |
Si2 | Si1 | H4 | 110.320 | Si2 | Si1 | H5 | 110.320 | |
H3 | Si1 | H4 | 108.609 | H3 | Si1 | H5 | 108.609 | |
H4 | Si1 | H5 | 108.609 | H6 | Si2 | H7 | 108.609 | |
H6 | Si2 | H8 | 108.609 | H7 | Si2 | H8 | 108.609 |