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 | -582.283169 |
Energy at 298.15K | |
HF Energy | -581.375874 |
Nuclear repulsion energy | 91.166364 |
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 | 2279 | 2279 | 0.00 | |||
2 | A1g | 945 | 945 | 0.00 | |||
3 | A1g | 444 | 444 | 0.00 | |||
4 | A1u | 144 | 144 | 0.00 | |||
5 | A2u | 2269 | 2269 | 115.91 | |||
6 | A2u | 868 | 868 | 536.36 | |||
7 | Eg | 2281 | 2281 | 0.00 | |||
7 | Eg | 2281 | 2281 | 0.00 | |||
8 | Eg | 968 | 968 | 0.00 | |||
8 | Eg | 968 | 968 | 0.00 | |||
9 | Eg | 643 | 643 | 0.00 | |||
9 | Eg | 643 | 643 | 0.00 | |||
10 | Eu | 2290 | 2290 | 197.20 | |||
10 | Eu | 2290 | 2290 | 197.20 | |||
11 | Eu | 982 | 982 | 90.00 | |||
11 | Eu | 982 | 982 | 90.00 | |||
12 | Eu | 372 | 372 | 23.01 | |||
12 | Eu | 372 | 372 | 23.01 |
A | B | C |
---|---|---|
1.45500 | 0.17013 | 0.17013 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.168 |
Si2 | 0.000 | 0.000 | -1.168 |
H3 | 0.000 | 1.384 | 1.677 |
H4 | -1.199 | -0.692 | 1.677 |
H5 | 1.199 | -0.692 | 1.677 |
H6 | 0.000 | -1.384 | -1.677 |
H7 | -1.199 | 0.692 | -1.677 |
H8 | 1.199 | 0.692 | -1.677 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3353 | 1.4749 | 1.4749 | 1.4749 | 3.1635 | 3.1635 | 3.1635 | Si2 | 2.3353 | 3.1635 | 3.1635 | 3.1635 | 1.4749 | 1.4749 | 1.4749 | H3 | 1.4749 | 3.1635 | 2.3975 | 2.3975 | 4.3489 | 3.6283 | 3.6283 | H4 | 1.4749 | 3.1635 | 2.3975 | 2.3975 | 3.6283 | 3.6283 | 4.3489 | H5 | 1.4749 | 3.1635 | 2.3975 | 2.3975 | 3.6283 | 4.3489 | 3.6283 | H6 | 3.1635 | 1.4749 | 4.3489 | 3.6283 | 3.6283 | 2.3975 | 2.3975 | H7 | 3.1635 | 1.4749 | 3.6283 | 3.6283 | 4.3489 | 2.3975 | 2.3975 | H8 | 3.1635 | 1.4749 | 3.6283 | 4.3489 | 3.6283 | 2.3975 | 2.3975 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.201 | Si1 | Si2 | H7 | 110.201 | |
Si1 | Si2 | H8 | 110.201 | Si2 | Si1 | H3 | 110.201 | |
Si2 | Si1 | H4 | 110.201 | Si2 | Si1 | H5 | 110.201 | |
H3 | Si1 | H4 | 108.732 | H3 | Si1 | H5 | 108.732 | |
H4 | Si1 | H5 | 108.732 | H6 | Si2 | H7 | 108.732 | |
H6 | Si2 | H8 | 108.732 | H7 | Si2 | H8 | 108.732 |