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 | -578.397890 |
Energy at 298.15K | -578.403598 |
HF Energy | -578.240225 |
Nuclear repulsion energy | 88.847719 |
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 | 2141 | 2081 | 0.00 | |||
2 | A1g | 891 | 866 | 0.00 | |||
3 | A1g | 385 | 375 | 0.00 | |||
4 | A1u | 117 | 114 | 0.00 | |||
5 | A2u | 2131 | 2072 | 107.07 | |||
6 | A2u | 825 | 802 | 490.32 | |||
7 | Eg | 2146 | 2086 | 0.00 | |||
7 | Eg | 2146 | 2086 | 0.00 | |||
8 | Eg | 921 | 895 | 0.00 | |||
8 | Eg | 921 | 895 | 0.00 | |||
9 | Eg | 624 | 606 | 0.00 | |||
9 | Eg | 624 | 606 | 0.00 | |||
10 | Eu | 2153 | 2093 | 158.00 | |||
10 | Eu | 2153 | 2093 | 158.00 | |||
11 | Eu | 932 | 906 | 94.42 | |||
11 | Eu | 932 | 906 | 94.42 | |||
12 | Eu | 374 | 364 | 21.92 | |||
12 | Eu | 374 | 364 | 21.92 |
A | B | C |
---|---|---|
1.38626 | 0.16117 | 0.16117 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.201 |
Si2 | 0.000 | 0.000 | -1.201 |
H3 | 0.000 | 1.418 | 1.717 |
H4 | -1.228 | -0.709 | 1.717 |
H5 | 1.228 | -0.709 | 1.717 |
H6 | 0.000 | -1.418 | -1.717 |
H7 | -1.228 | 0.709 | -1.717 |
H8 | 1.228 | 0.709 | -1.717 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.4018 | 1.5090 | 1.5090 | 1.5090 | 3.2439 | 3.2439 | 3.2439 | Si2 | 2.4018 | 3.2439 | 3.2439 | 3.2439 | 1.5090 | 1.5090 | 1.5090 | H3 | 1.5090 | 3.2439 | 2.4562 | 2.4562 | 4.4532 | 3.7146 | 3.7146 | H4 | 1.5090 | 3.2439 | 2.4562 | 2.4562 | 3.7146 | 3.7146 | 4.4532 | H5 | 1.5090 | 3.2439 | 2.4562 | 2.4562 | 3.7146 | 4.4532 | 3.7146 | H6 | 3.2439 | 1.5090 | 4.4532 | 3.7146 | 3.7146 | 2.4562 | 2.4562 | H7 | 3.2439 | 1.5090 | 3.7146 | 3.7146 | 4.4532 | 2.4562 | 2.4562 | H8 | 3.2439 | 1.5090 | 3.7146 | 4.4532 | 3.7146 | 2.4562 | 2.4562 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 109.985 | Si1 | Si2 | H7 | 109.985 | |
Si1 | Si2 | H8 | 109.985 | Si2 | Si1 | H3 | 109.985 | |
Si2 | Si1 | H4 | 109.985 | Si2 | Si1 | H5 | 109.985 | |
H3 | Si1 | H4 | 108.953 | H3 | Si1 | H5 | 108.953 | |
H4 | Si1 | H5 | 108.953 | H6 | Si2 | H7 | 108.953 | |
H6 | Si2 | H8 | 108.953 | H7 | Si2 | H8 | 108.953 |