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 | -582.306711 |
Energy at 298.15K | |
HF Energy | -582.225331 |
Nuclear repulsion energy | 90.254727 |
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 | 2230 | 2146 | 0.00 | |||
2 | A1g | 922 | 887 | 0.00 | |||
3 | A1g | 429 | 413 | 0.00 | |||
4 | A1u | 135 | 130 | 0.00 | |||
5 | A2u | 2222 | 2138 | 115.96 | |||
6 | A2u | 847 | 815 | 514.48 | |||
7 | Eg | 2231 | 2147 | 0.00 | |||
7 | Eg | 2231 | 2147 | 0.00 | |||
8 | Eg | 949 | 913 | 0.00 | |||
8 | Eg | 949 | 913 | 0.00 | |||
9 | Eg | 634 | 610 | 0.00 | |||
9 | Eg | 634 | 610 | 0.00 | |||
10 | Eu | 2241 | 2157 | 196.35 | |||
10 | Eu | 2241 | 2157 | 196.37 | |||
11 | Eu | 963 | 927 | 83.65 | |||
11 | Eu | 963 | 927 | 83.64 | |||
12 | Eu | 369 | 356 | 21.82 | |||
12 | Eu | 369 | 356 | 21.82 |
A | B | C |
---|---|---|
1.42358 | 0.16691 | 0.16691 |
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 | 1.399 | 1.694 |
H4 | -1.212 | -0.700 | 1.694 |
H5 | 1.212 | -0.700 | 1.694 |
H6 | 0.000 | -1.399 | -1.694 |
H7 | -1.212 | 0.700 | -1.694 |
H8 | 1.212 | 0.700 | -1.694 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3572 | 1.4914 | 1.4914 | 1.4914 | 3.1955 | 3.1955 | 3.1955 | Si2 | 2.3572 | 3.1955 | 3.1955 | 3.1955 | 1.4914 | 1.4914 | 1.4914 | H3 | 1.4914 | 3.1955 | 2.4238 | 2.4238 | 4.3948 | 3.6660 | 3.6660 | H4 | 1.4914 | 3.1955 | 2.4238 | 2.4238 | 3.6660 | 3.6660 | 4.3948 | H5 | 1.4914 | 3.1955 | 2.4238 | 2.4238 | 3.6660 | 4.3948 | 3.6660 | H6 | 3.1955 | 1.4914 | 4.3948 | 3.6660 | 3.6660 | 2.4238 | 2.4238 | H7 | 3.1955 | 1.4914 | 3.6660 | 3.6660 | 4.3948 | 2.4238 | 2.4238 | H8 | 3.1955 | 1.4914 | 3.6660 | 4.3948 | 3.6660 | 2.4238 | 2.4238 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.227 | Si1 | Si2 | H7 | 110.227 | |
Si1 | Si2 | H8 | 110.227 | Si2 | Si1 | H3 | 110.227 | |
Si2 | Si1 | H4 | 110.227 | Si2 | Si1 | H5 | 110.227 | |
H3 | Si1 | H4 | 108.705 | H3 | Si1 | H5 | 108.705 | |
H4 | Si1 | H5 | 108.705 | H6 | Si2 | H7 | 108.705 | |
H6 | Si2 | H8 | 108.705 | H7 | Si2 | H8 | 108.705 |