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 | -578.386762 |
Energy at 298.15K | -578.392532 |
HF Energy | -578.240645 |
Nuclear repulsion energy | 89.121934 |
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 | 2179 | 2051 | 0.00 | |||
2 | A1g | 909 | 855 | 0.00 | |||
3 | A1g | 392 | 369 | 0.00 | |||
4 | A1u | 120 | 113 | 0.00 | |||
5 | A2u | 2164 | 2037 | 123.05 | |||
6 | A2u | 840 | 791 | 529.34 | |||
7 | Eg | 2176 | 2049 | 0.00 | |||
7 | Eg | 2176 | 2049 | 0.00 | |||
8 | Eg | 937 | 882 | 0.00 | |||
8 | Eg | 937 | 882 | 0.00 | |||
9 | Eg | 634 | 597 | 0.00 | |||
9 | Eg | 634 | 597 | 0.00 | |||
10 | Eu | 2184 | 2056 | 185.84 | |||
10 | Eu | 2184 | 2056 | 185.84 | |||
11 | Eu | 949 | 894 | 103.34 | |||
11 | Eu | 949 | 894 | 103.34 | |||
12 | Eu | 381 | 359 | 24.40 | |||
12 | Eu | 381 | 359 | 24.40 |
A | B | C |
---|---|---|
1.39577 | 0.16212 | 0.16212 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.197 |
Si2 | 0.000 | 0.000 | -1.197 |
H3 | 0.000 | 1.413 | 1.712 |
H4 | -1.224 | -0.707 | 1.712 |
H5 | 1.224 | -0.707 | 1.712 |
H6 | 0.000 | -1.413 | -1.712 |
H7 | -1.224 | 0.707 | -1.712 |
H8 | 1.224 | 0.707 | -1.712 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3948 | 1.5040 | 1.5040 | 1.5040 | 3.2343 | 3.2343 | 3.2343 | Si2 | 2.3948 | 3.2343 | 3.2343 | 3.2343 | 1.5040 | 1.5040 | 1.5040 | H3 | 1.5040 | 3.2343 | 2.4478 | 2.4478 | 4.4396 | 3.7038 | 3.7038 | H4 | 1.5040 | 3.2343 | 2.4478 | 2.4478 | 3.7038 | 3.7038 | 4.4396 | H5 | 1.5040 | 3.2343 | 2.4478 | 2.4478 | 3.7038 | 4.4396 | 3.7038 | H6 | 3.2343 | 1.5040 | 4.4396 | 3.7038 | 3.7038 | 2.4478 | 2.4478 | H7 | 3.2343 | 1.5040 | 3.7038 | 3.7038 | 4.4396 | 2.4478 | 2.4478 | H8 | 3.2343 | 1.5040 | 3.7038 | 4.4396 | 3.7038 | 2.4478 | 2.4478 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.001 | Si1 | Si2 | H7 | 110.001 | |
Si1 | Si2 | H8 | 110.001 | Si2 | Si1 | H3 | 110.001 | |
Si2 | Si1 | H4 | 110.001 | Si2 | Si1 | H5 | 110.001 | |
H3 | Si1 | H4 | 108.936 | H3 | Si1 | H5 | 108.936 | |
H4 | Si1 | H5 | 108.936 | H6 | Si2 | H7 | 108.936 | |
H6 | Si2 | H8 | 108.936 | H7 | Si2 | H8 | 108.936 |