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 | -581.768551 |
Energy at 298.15K | -581.774486 |
HF Energy | -581.380010 |
Nuclear repulsion energy | 91.574068 |
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 | 2348 | 2246 | 0.00 | |||
2 | A1g | 954 | 913 | 0.00 | |||
3 | A1g | 448 | 428 | 0.00 | |||
4 | A1u | 155 | 148 | 0.00 | |||
5 | A2u | 2341 | 2239 | 111.02 | |||
6 | A2u | 875 | 837 | 538.79 | |||
7 | Eg | 2333 | 2232 | 0.00 | |||
7 | Eg | 2333 | 2232 | 0.00 | |||
8 | Eg | 976 | 933 | 0.00 | |||
8 | Eg | 976 | 933 | 0.00 | |||
9 | Eg | 650 | 621 | 0.00 | |||
9 | Eg | 650 | 621 | 0.00 | |||
10 | Eu | 2340 | 2238 | 190.44 | |||
10 | Eu | 2340 | 2238 | 190.44 | |||
11 | Eu | 990 | 947 | 92.17 | |||
11 | Eu | 990 | 947 | 92.17 | |||
12 | Eu | 369 | 353 | 22.96 | |||
12 | Eu | 369 | 353 | 22.96 |
A | B | C |
---|---|---|
1.47660 | 0.17112 | 0.17112 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.165 |
Si2 | 0.000 | 0.000 | -1.165 |
H3 | 0.000 | 1.374 | 1.669 |
H4 | -1.190 | -0.687 | 1.669 |
H5 | 1.190 | -0.687 | 1.669 |
H6 | 0.000 | -1.374 | -1.669 |
H7 | -1.190 | 0.687 | -1.669 |
H8 | 1.190 | 0.687 | -1.669 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3302 | 1.4636 | 1.4636 | 1.4636 | 3.1499 | 3.1499 | 3.1499 | Si2 | 2.3302 | 3.1499 | 3.1499 | 3.1499 | 1.4636 | 1.4636 | 1.4636 | H3 | 1.4636 | 3.1499 | 2.3799 | 2.3799 | 4.3242 | 3.6104 | 3.6104 | H4 | 1.4636 | 3.1499 | 2.3799 | 2.3799 | 3.6104 | 3.6104 | 4.3242 | H5 | 1.4636 | 3.1499 | 2.3799 | 2.3799 | 3.6104 | 4.3242 | 3.6104 | H6 | 3.1499 | 1.4636 | 4.3242 | 3.6104 | 3.6104 | 2.3799 | 2.3799 | H7 | 3.1499 | 1.4636 | 3.6104 | 3.6104 | 4.3242 | 2.3799 | 2.3799 | H8 | 3.1499 | 1.4636 | 3.6104 | 4.3242 | 3.6104 | 2.3799 | 2.3799 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.153 | Si1 | Si2 | H7 | 110.153 | |
Si1 | Si2 | H8 | 110.153 | Si2 | Si1 | H3 | 110.153 | |
Si2 | Si1 | H4 | 110.153 | Si2 | Si1 | H5 | 110.153 | |
H3 | Si1 | H4 | 108.781 | H3 | Si1 | H5 | 108.781 | |
H4 | Si1 | H5 | 108.781 | H6 | Si2 | H7 | 108.781 | |
H6 | Si2 | H8 | 108.781 | H7 | Si2 | H8 | 108.781 |