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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -290.698076 |
Energy at 298.15K | |
HF Energy | -290.609236 |
Nuclear repulsion energy | 15.731797 |
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 | 2314 | 2314 | ||||
2 | A1 | 828 | 828 | ||||
3 | E | 2350 | 2350 | ||||
3 | E | 2350 | 2350 | ||||
4 | E | 985 | 985 | ||||
4 | E | 985 | 985 |
A | B | C |
---|---|---|
4.77468 | 4.77468 | 2.83001 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.079 |
H2 | 0.000 | 1.404 | -0.370 |
H3 | 1.216 | -0.702 | -0.370 |
H4 | -1.216 | -0.702 | -0.370 |
Si1 | H2 | H3 | H4 | |
---|---|---|---|---|
Si1 | 1.4740 | 1.4740 | 1.4740 | H2 | 1.4740 | 2.4312 | 2.4312 | H3 | 1.4740 | 2.4312 | 2.4312 | H4 | 1.4740 | 2.4312 | 2.4312 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 111.116 | H2 | Si1 | H4 | 111.116 | |
H3 | Si1 | H4 | 111.116 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 0.438 | |||
2 | H | -0.146 | |||
3 | H | -0.146 | |||
4 | H | -0.146 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 16.459 |
---|---|
(<r2>)1/2 | 4.057 |