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 | -581.357912 |
Energy at 298.15K | -581.363695 |
HF Energy | -581.214626 |
Nuclear repulsion energy | 89.076092 |
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 | 2151 | 2017 | 0.00 | |||
2 | A1g | 904 | 848 | 0.00 | |||
3 | A1g | 421 | 395 | 0.00 | |||
4 | A1u | 125 | 117 | 0.00 | |||
5 | A2u | 2135 | 2002 | 160.74 | |||
6 | A2u | 838 | 786 | 535.50 | |||
7 | Eg | 2153 | 2019 | 0.00 | |||
7 | Eg | 2153 | 2019 | 0.00 | |||
8 | Eg | 921 | 864 | 0.00 | |||
8 | Eg | 921 | 864 | 0.00 | |||
9 | Eg | 634 | 595 | 0.00 | |||
9 | Eg | 634 | 595 | 0.00 | |||
10 | Eu | 2162 | 2028 | 283.18 | |||
10 | Eu | 2162 | 2028 | 283.18 | |||
11 | Eu | 937 | 878 | 100.49 | |||
11 | Eu | 937 | 878 | 100.49 | |||
12 | Eu | 383 | 359 | 26.98 | |||
12 | Eu | 383 | 359 | 26.98 |
A | B | C |
---|---|---|
1.38878 | 0.16261 | 0.16261 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.193 |
Si2 | 0.000 | 0.000 | -1.193 |
H3 | 0.000 | 1.417 | 1.721 |
H4 | -1.227 | -0.708 | 1.721 |
H5 | 1.227 | -0.708 | 1.721 |
H6 | 0.000 | -1.417 | -1.721 |
H7 | -1.227 | 0.708 | -1.721 |
H8 | 1.227 | 0.708 | -1.721 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3868 | 1.5119 | 1.5119 | 1.5119 | 3.2405 | 3.2405 | 3.2405 | Si2 | 2.3868 | 3.2405 | 3.2405 | 3.2405 | 1.5119 | 1.5119 | 1.5119 | H3 | 1.5119 | 3.2405 | 2.4540 | 2.4540 | 4.4583 | 3.7222 | 3.7222 | H4 | 1.5119 | 3.2405 | 2.4540 | 2.4540 | 3.7222 | 3.7222 | 4.4583 | H5 | 1.5119 | 3.2405 | 2.4540 | 2.4540 | 3.7222 | 4.4583 | 3.7222 | H6 | 3.2405 | 1.5119 | 4.4583 | 3.7222 | 3.7222 | 2.4540 | 2.4540 | H7 | 3.2405 | 1.5119 | 3.7222 | 3.7222 | 4.4583 | 2.4540 | 2.4540 | H8 | 3.2405 | 1.5119 | 3.7222 | 4.4583 | 3.7222 | 2.4540 | 2.4540 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.424 | Si1 | Si2 | H7 | 110.424 | |
Si1 | Si2 | H8 | 110.424 | Si2 | Si1 | H3 | 110.424 | |
Si2 | Si1 | H4 | 110.424 | Si2 | Si1 | H5 | 110.424 | |
H3 | Si1 | H4 | 108.502 | H3 | Si1 | H5 | 108.502 | |
H4 | Si1 | H5 | 108.502 | H6 | Si2 | H7 | 108.502 | |
H6 | Si2 | H8 | 108.502 | H7 | Si2 | H8 | 108.502 |