Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3D | 1A1g |
hartrees | |
---|---|
Energy at 0K | -581.615857 |
Energy at 298.15K | -581.621753 |
HF Energy | -581.325954 |
Nuclear repulsion energy | 90.532240 |
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 | 2270 | 2150 | 0.00 | |||
2 | A1g | 950 | 900 | 0.00 | |||
3 | A1g | 440 | 416 | 0.00 | |||
4 | A1u | 131 | 124 | 0.00 | |||
5 | A2u | 2262 | 2143 | 109.65 | |||
6 | A2u | 878 | 832 | 500.56 | |||
7 | Eg | 2271 | 2152 | 0.00 | |||
7 | Eg | 2271 | 2152 | 0.00 | |||
8 | Eg | 967 | 916 | 0.00 | |||
8 | Eg | 967 | 916 | 0.00 | |||
9 | Eg | 649 | 615 | 0.00 | |||
9 | Eg | 649 | 615 | 0.00 | |||
10 | Eu | 2279 | 2159 | 168.14 | |||
10 | Eu | 2279 | 2159 | 168.14 | |||
11 | Eu | 981 | 929 | 82.53 | |||
11 | Eu | 981 | 929 | 82.53 | |||
12 | Eu | 381 | 361 | 19.35 | |||
12 | Eu | 381 | 361 | 19.35 |
A | B | C |
---|---|---|
1.44469 | 0.16728 | 0.16728 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.178 |
Si2 | 0.000 | 0.000 | -1.178 |
H3 | 0.000 | 1.389 | 1.692 |
H4 | -1.203 | -0.695 | 1.692 |
H5 | 1.203 | -0.695 | 1.692 |
H6 | 0.000 | -1.389 | -1.692 |
H7 | -1.203 | 0.695 | -1.692 |
H8 | 1.203 | 0.695 | -1.692 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3558 | 1.4811 | 1.4811 | 1.4811 | 3.1881 | 3.1881 | 3.1881 | Si2 | 2.3558 | 3.1881 | 3.1881 | 3.1881 | 1.4811 | 1.4811 | 1.4811 | H3 | 1.4811 | 3.1881 | 2.4060 | 2.4060 | 4.3778 | 3.6574 | 3.6574 | H4 | 1.4811 | 3.1881 | 2.4060 | 2.4060 | 3.6574 | 3.6574 | 4.3778 | H5 | 1.4811 | 3.1881 | 2.4060 | 2.4060 | 3.6574 | 4.3778 | 3.6574 | H6 | 3.1881 | 1.4811 | 4.3778 | 3.6574 | 3.6574 | 2.4060 | 2.4060 | H7 | 3.1881 | 1.4811 | 3.6574 | 3.6574 | 4.3778 | 2.4060 | 2.4060 | H8 | 3.1881 | 1.4811 | 3.6574 | 4.3778 | 3.6574 | 2.4060 | 2.4060 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.296 | Si1 | Si2 | H7 | 110.296 | |
Si1 | Si2 | H8 | 110.296 | Si2 | Si1 | H3 | 110.296 | |
Si2 | Si1 | H4 | 110.296 | Si2 | Si1 | H5 | 110.296 | |
H3 | Si1 | H4 | 108.634 | H3 | Si1 | H5 | 108.634 | |
H4 | Si1 | H5 | 108.634 | H6 | Si2 | H7 | 108.634 | |
H6 | Si2 | H8 | 108.634 | H7 | Si2 | H8 | 108.634 |