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 | -581.754633 |
Energy at 298.15K | -581.760570 |
HF Energy | -581.370648 |
Nuclear repulsion energy | 91.106175 |
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 | 2285 | 2170 | 0.00 | |||
2 | A1g | 949 | 901 | 0.00 | |||
3 | A1g | 448 | 425 | 0.00 | |||
4 | A1u | 152 | 145 | 0.00 | |||
5 | A2u | 2277 | 2162 | 117.15 | |||
6 | A2u | 872 | 828 | 543.88 | |||
7 | Eg | 2291 | 2175 | 0.00 | |||
7 | Eg | 2291 | 2175 | 0.00 | |||
8 | Eg | 977 | 928 | 0.00 | |||
8 | Eg | 977 | 928 | 0.00 | |||
9 | Eg | 648 | 615 | 0.00 | |||
9 | Eg | 648 | 615 | 0.00 | |||
10 | Eu | 2300 | 2184 | 195.86 | |||
10 | Eu | 2300 | 2184 | 195.86 | |||
11 | Eu | 991 | 941 | 92.77 | |||
11 | Eu | 991 | 941 | 92.77 | |||
12 | Eu | 371 | 352 | 22.94 | |||
12 | Eu | 371 | 352 | 22.94 |
A | B | C |
---|---|---|
1.45188 | 0.16999 | 0.16999 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.168 |
Si2 | 0.000 | 0.000 | -1.168 |
H3 | 0.000 | 1.386 | 1.678 |
H4 | -1.200 | -0.693 | 1.678 |
H5 | 1.200 | -0.693 | 1.678 |
H6 | 0.000 | -1.386 | -1.678 |
H7 | -1.200 | 0.693 | -1.678 |
H8 | 1.200 | 0.693 | -1.678 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3360 | 1.4767 | 1.4767 | 1.4767 | 3.1657 | 3.1657 | 3.1657 | Si2 | 2.3360 | 3.1657 | 3.1657 | 3.1657 | 1.4767 | 1.4767 | 1.4767 | H3 | 1.4767 | 3.1657 | 2.4001 | 2.4001 | 4.3529 | 3.6314 | 3.6314 | H4 | 1.4767 | 3.1657 | 2.4001 | 2.4001 | 3.6314 | 3.6314 | 4.3529 | H5 | 1.4767 | 3.1657 | 2.4001 | 2.4001 | 3.6314 | 4.3529 | 3.6314 | H6 | 3.1657 | 1.4767 | 4.3529 | 3.6314 | 3.6314 | 2.4001 | 2.4001 | H7 | 3.1657 | 1.4767 | 3.6314 | 3.6314 | 4.3529 | 2.4001 | 2.4001 | H8 | 3.1657 | 1.4767 | 3.6314 | 4.3529 | 3.6314 | 2.4001 | 2.4001 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.218 | Si1 | Si2 | H7 | 110.218 | |
Si1 | Si2 | H8 | 110.218 | Si2 | Si1 | H3 | 110.218 | |
Si2 | Si1 | H4 | 110.218 | Si2 | Si1 | H5 | 110.218 | |
H3 | Si1 | H4 | 108.714 | H3 | Si1 | H5 | 108.714 | |
H4 | Si1 | H5 | 108.714 | H6 | Si2 | H7 | 108.714 | |
H6 | Si2 | H8 | 108.714 | H7 | Si2 | H8 | 108.714 |