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 | -582.335872 |
Energy at 298.15K | |
HF Energy | -581.375982 |
Nuclear repulsion energy | 90.944448 |
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 | 2247 | 2247 | 0.00 | |||
2 | A1g | 943 | 943 | 0.00 | |||
3 | A1g | 442 | 442 | 0.00 | |||
4 | A1u | 140 | 140 | 0.00 | |||
5 | A2u | 2236 | 2236 | 118.29 | |||
6 | A2u | 867 | 867 | 523.91 | |||
7 | Eg | 2246 | 2246 | 0.00 | |||
7 | Eg | 2246 | 2246 | 0.00 | |||
8 | Eg | 958 | 958 | 0.00 | |||
8 | Eg | 958 | 958 | 0.00 | |||
9 | Eg | 642 | 642 | 0.00 | |||
9 | Eg | 642 | 642 | 0.00 | |||
10 | Eu | 2254 | 2254 | 199.59 | |||
10 | Eu | 2254 | 2254 | 199.59 | |||
11 | Eu | 972 | 972 | 86.06 | |||
11 | Eu | 972 | 972 | 86.06 | |||
12 | Eu | 377 | 377 | 22.97 | |||
12 | Eu | 377 | 377 | 22.97 |
A | B | C |
---|---|---|
1.44872 | 0.16934 | 0.16934 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.170 |
Si2 | 0.000 | 0.000 | -1.170 |
H3 | 0.000 | 1.387 | 1.683 |
H4 | -1.201 | -0.694 | 1.683 |
H5 | 1.201 | -0.694 | 1.683 |
H6 | 0.000 | -1.387 | -1.683 |
H7 | -1.201 | 0.694 | -1.683 |
H8 | 1.201 | 0.694 | -1.683 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3400 | 1.4791 | 1.4791 | 1.4791 | 3.1726 | 3.1726 | 3.1726 | Si2 | 2.3400 | 3.1726 | 3.1726 | 3.1726 | 1.4791 | 1.4791 | 1.4791 | H3 | 1.4791 | 3.1726 | 2.4027 | 2.4027 | 4.3624 | 3.6411 | 3.6411 | H4 | 1.4791 | 3.1726 | 2.4027 | 2.4027 | 3.6411 | 3.6411 | 4.3624 | H5 | 1.4791 | 3.1726 | 2.4027 | 2.4027 | 3.6411 | 4.3624 | 3.6411 | H6 | 3.1726 | 1.4791 | 4.3624 | 3.6411 | 3.6411 | 2.4027 | 2.4027 | H7 | 3.1726 | 1.4791 | 3.6411 | 3.6411 | 4.3624 | 2.4027 | 2.4027 | H8 | 3.1726 | 1.4791 | 3.6411 | 4.3624 | 3.6411 | 2.4027 | 2.4027 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.303 | Si1 | Si2 | H7 | 110.303 | |
Si1 | Si2 | H8 | 110.303 | Si2 | Si1 | H3 | 110.303 | |
Si2 | Si1 | H4 | 110.303 | Si2 | Si1 | H5 | 110.303 | |
H3 | Si1 | H4 | 108.627 | H3 | Si1 | H5 | 108.627 | |
H4 | Si1 | H5 | 108.627 | H6 | Si2 | H7 | 108.627 | |
H6 | Si2 | H8 | 108.627 | H7 | Si2 | H8 | 108.627 |