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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -291.369493 |
Energy at 298.15K | -291.373098 |
HF Energy | -291.231993 |
Nuclear repulsion energy | 21.389326 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2299 | 2206 | ||||
2 | E | 997 | 957 | ||||
2 | E | 997 | 957 | ||||
3 | T2 | 2310 | 2216 | ||||
3 | T2 | 2309 | 2216 | ||||
3 | T2 | 2309 | 2216 | ||||
4 | T2 | 956 | 917 | ||||
4 | T2 | 956 | 917 | ||||
4 | T2 | 956 | 917 |
A | B | C |
---|---|---|
2.87856 | 2.87856 | 2.87856 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
H2 | 0.852 | 0.852 | 0.852 |
H3 | -0.852 | -0.852 | 0.852 |
H4 | -0.852 | 0.852 | -0.852 |
H5 | 0.852 | -0.852 | -0.852 |
Si1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.4762 | 1.4762 | 1.4762 | 1.4762 | H2 | 1.4762 | 2.4106 | 2.4106 | 2.4106 | H3 | 1.4762 | 2.4106 | 2.4106 | 2.4106 | H4 | 1.4762 | 2.4106 | 2.4106 | 2.4106 | H5 | 1.4762 | 2.4106 | 2.4106 | 2.4106 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 109.471 | H2 | Si1 | H4 | 109.471 | |
H2 | Si1 | H5 | 109.471 | H3 | Si1 | H4 | 109.471 | |
H3 | Si1 | H5 | 109.471 | H4 | Si1 | H5 | 109.471 |