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 | -581.639552 |
Energy at 298.15K | -581.645363 |
HF Energy | -581.340822 |
Nuclear repulsion energy | 90.101941 |
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 | 2237 | 2182 | 0.00 | |||
2 | A1g | 916 | 893 | 0.00 | |||
3 | A1g | 430 | 419 | 0.00 | |||
4 | A1u | 138 | 134 | 0.00 | |||
5 | A2u | 2230 | 2175 | 0.00 | |||
6 | A2u | 843 | 822 | 0.00 | |||
7 | Eg | 2243 | 2187 | 0.00 | |||
7 | Eg | 2243 | 2187 | 0.00 | |||
8 | Eg | 945 | 921 | 0.00 | |||
8 | Eg | 944 | 921 | 0.00 | |||
9 | Eg | 627 | 611 | 0.00 | |||
9 | Eg | 627 | 611 | 0.00 | |||
10 | Eu | 2252 | 2196 | 0.00 | |||
10 | Eu | 2252 | 2196 | 0.00 | |||
11 | Eu | 958 | 934 | 0.00 | |||
11 | Eu | 957 | 933 | 0.00 | |||
12 | Eu | 360 | 351 | 0.00 | |||
12 | Eu | 359 | 350 | 0.00 |
A | B | C |
---|---|---|
1.42266 | 0.16607 | 0.16607 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.182 |
Si2 | 0.000 | 0.000 | -1.182 |
H3 | 0.000 | 1.400 | 1.696 |
H4 | -1.212 | -0.700 | 1.696 |
H5 | 1.212 | -0.700 | 1.696 |
H6 | 0.000 | -1.400 | -1.696 |
H7 | -1.212 | 0.700 | -1.696 |
H8 | 1.212 | 0.700 | -1.696 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3641 | 1.4913 | 1.4913 | 1.4913 | 3.2008 | 3.2008 | 3.2008 | Si2 | 2.3641 | 3.2008 | 3.2008 | 3.2008 | 1.4913 | 1.4913 | 1.4913 | H3 | 1.4913 | 3.2008 | 2.4246 | 2.4246 | 4.3988 | 3.6702 | 3.6702 | H4 | 1.4913 | 3.2008 | 2.4246 | 2.4246 | 3.6702 | 3.6702 | 4.3988 | H5 | 1.4913 | 3.2008 | 2.4246 | 2.4246 | 3.6702 | 4.3988 | 3.6702 | H6 | 3.2008 | 1.4913 | 4.3988 | 3.6702 | 3.6702 | 2.4246 | 2.4246 | H7 | 3.2008 | 1.4913 | 3.6702 | 3.6702 | 4.3988 | 2.4246 | 2.4246 | H8 | 3.2008 | 1.4913 | 3.6702 | 4.3988 | 3.6702 | 2.4246 | 2.4246 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.174 | Si1 | Si2 | H7 | 110.174 | |
Si1 | Si2 | H8 | 110.174 | Si2 | Si1 | H3 | 110.174 | |
Si2 | Si1 | H4 | 110.174 | Si2 | Si1 | H5 | 110.174 | |
H3 | Si1 | H4 | 108.760 | H3 | Si1 | H5 | 108.760 | |
H4 | Si1 | H5 | 108.759 | H6 | Si2 | H7 | 108.760 | |
H6 | Si2 | H8 | 108.760 | H7 | Si2 | H8 | 108.759 |