Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3D | 1A1g |
hartrees | |
---|---|
Energy at 0K | -581.505608 |
Energy at 298.15K | -581.511482 |
HF Energy | -581.304565 |
Nuclear repulsion energy | 90.557186 |
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 | 2255 | 2135 | 0.00 | |||
2 | A1g | 945 | 894 | 0.00 | |||
3 | A1g | 454 | 429 | 0.00 | |||
4 | A1u | 134 | 127 | 0.00 | |||
5 | A2u | 2246 | 2126 | 142.46 | |||
6 | A2u | 871 | 824 | 532.50 | |||
7 | Eg | 2262 | 2141 | 0.00 | |||
7 | Eg | 2262 | 2141 | 0.00 | |||
8 | Eg | 949 | 899 | 0.00 | |||
8 | Eg | 949 | 899 | 0.00 | |||
9 | Eg | 652 | 618 | 0.00 | |||
9 | Eg | 652 | 618 | 0.00 | |||
10 | Eu | 2270 | 2149 | 244.81 | |||
10 | Eu | 2270 | 2149 | 244.81 | |||
11 | Eu | 965 | 913 | 94.84 | |||
11 | Eu | 965 | 913 | 94.84 | |||
12 | Eu | 381 | 361 | 24.91 | |||
12 | Eu | 381 | 361 | 24.91 |
A | B | C |
---|---|---|
1.42393 | 0.16874 | 0.16874 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.171 |
Si2 | 0.000 | 0.000 | -1.171 |
H3 | 0.000 | 1.399 | 1.692 |
H4 | -1.212 | -0.700 | 1.692 |
H5 | 1.212 | -0.700 | 1.692 |
H6 | 0.000 | -1.399 | -1.692 |
H7 | -1.212 | 0.700 | -1.692 |
H8 | 1.212 | 0.700 | -1.692 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3411 | 1.4934 | 1.4934 | 1.4934 | 3.1866 | 3.1866 | 3.1866 | Si2 | 2.3411 | 3.1866 | 3.1866 | 3.1866 | 1.4934 | 1.4934 | 1.4934 | H3 | 1.4934 | 3.1866 | 2.4235 | 2.4235 | 4.3918 | 3.6626 | 3.6626 | H4 | 1.4934 | 3.1866 | 2.4235 | 2.4235 | 3.6626 | 3.6626 | 4.3918 | H5 | 1.4934 | 3.1866 | 2.4235 | 2.4235 | 3.6626 | 4.3918 | 3.6626 | H6 | 3.1866 | 1.4934 | 4.3918 | 3.6626 | 3.6626 | 2.4235 | 2.4235 | H7 | 3.1866 | 1.4934 | 3.6626 | 3.6626 | 4.3918 | 2.4235 | 2.4235 | H8 | 3.1866 | 1.4934 | 3.6626 | 4.3918 | 3.6626 | 2.4235 | 2.4235 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.453 | Si1 | Si2 | H7 | 110.453 | |
Si1 | Si2 | H8 | 110.453 | Si2 | Si1 | H3 | 110.453 | |
Si2 | Si1 | H4 | 110.453 | Si2 | Si1 | H5 | 110.453 | |
H3 | Si1 | H4 | 108.472 | H3 | Si1 | H5 | 108.472 | |
H4 | Si1 | H5 | 108.472 | H6 | Si2 | H7 | 108.472 | |
H6 | Si2 | H8 | 108.472 | H7 | Si2 | H8 | 108.472 |