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 | -582.025986 |
Energy at 298.15K | -582.031852 |
HF Energy | -581.340764 |
Nuclear repulsion energy | 90.178489 |
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 | 2226 | 2157 | 0.00 | |||
2 | A1g | 927 | 898 | 0.00 | |||
3 | A1g | 436 | 422 | 0.00 | |||
4 | A1u | 132 | 128 | 0.00 | |||
5 | A2u | 2218 | 2149 | 0.00 | |||
6 | A2u | 855 | 829 | 0.00 | |||
7 | Eg | 2231 | 2161 | 0.00 | |||
7 | Eg | 2231 | 2161 | 0.00 | |||
8 | Eg | 945 | 915 | 0.00 | |||
8 | Eg | 944 | 915 | 0.00 | |||
9 | Eg | 633 | 613 | 0.00 | |||
9 | Eg | 633 | 613 | 0.00 | |||
10 | Eu | 2239 | 2169 | 0.00 | |||
10 | Eu | 2239 | 2169 | 0.00 | |||
11 | Eu | 959 | 929 | 0.00 | |||
11 | Eu | 959 | 929 | 0.00 | |||
12 | Eu | 372 | 360 | 0.00 | |||
12 | Eu | 371 | 360 | 0.00 |
A | B | C |
---|---|---|
1.42280 | 0.16662 | 0.16662 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.179 |
Si2 | 0.000 | 0.000 | -1.179 |
H3 | 0.000 | 1.400 | 1.698 |
H4 | -1.212 | -0.700 | 1.698 |
H5 | 1.212 | -0.700 | 1.698 |
H6 | 0.000 | -1.400 | -1.698 |
H7 | -1.212 | 0.700 | -1.698 |
H8 | 1.212 | 0.700 | -1.698 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3586 | 1.4928 | 1.4928 | 1.4928 | 3.1997 | 3.1997 | 3.1997 | Si2 | 2.3586 | 3.1997 | 3.1997 | 3.1997 | 1.4928 | 1.4928 | 1.4928 | H3 | 1.4928 | 3.1997 | 2.4245 | 2.4245 | 4.4011 | 3.6731 | 3.6731 | H4 | 1.4928 | 3.1997 | 2.4245 | 2.4245 | 3.6731 | 3.6731 | 4.4011 | H5 | 1.4928 | 3.1997 | 2.4245 | 2.4245 | 3.6731 | 4.4011 | 3.6731 | H6 | 3.1997 | 1.4928 | 4.4011 | 3.6731 | 3.6731 | 2.4245 | 2.4245 | H7 | 3.1997 | 1.4928 | 3.6731 | 3.6731 | 4.4011 | 2.4245 | 2.4245 | H8 | 3.1997 | 1.4928 | 3.6731 | 4.4011 | 3.6731 | 2.4245 | 2.4245 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.332 | Si1 | Si2 | H7 | 110.332 | |
Si1 | Si2 | H8 | 110.332 | Si2 | Si1 | H3 | 110.332 | |
Si2 | Si1 | H4 | 110.332 | Si2 | Si1 | H5 | 110.332 | |
H3 | Si1 | H4 | 108.597 | H3 | Si1 | H5 | 108.597 | |
H4 | Si1 | H5 | 108.597 | H6 | Si2 | H7 | 108.597 | |
H6 | Si2 | H8 | 108.597 | H7 | Si2 | H8 | 108.597 |