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 | -291.103261 |
Energy at 298.15K | |
HF Energy | -291.103261 |
Nuclear repulsion energy | 15.545701 |
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 | 2197 | 2109 | 4.72 | 282.00 | 0.09 | 0.16 |
2 | A1 | 737 | 707 | 63.23 | 1.03 | 0.00 | 0.00 |
3 | E | 2239 | 2148 | 113.58 | 98.22 | 0.75 | 0.86 |
3 | E | 2239 | 2148 | 113.60 | 98.22 | 0.75 | 0.86 |
4 | E | 924 | 887 | 60.85 | 30.36 | 0.75 | 0.86 |
4 | E | 924 | 887 | 60.86 | 30.36 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.67039 | 4.67039 | 2.75723 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.079 |
H2 | 0.000 | 1.422 | -0.371 |
H3 | 1.232 | -0.711 | -0.371 |
H4 | -1.232 | -0.711 | -0.371 |
Si1 | H2 | H3 | H4 | |
---|---|---|---|---|
Si1 | 1.4915 | 1.4915 | 1.4915 | H2 | 1.4915 | 2.4630 | 2.4630 | H3 | 1.4915 | 2.4630 | 2.4630 | H4 | 1.4915 | 2.4630 | 2.4630 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 111.314 | H2 | Si1 | H4 | 111.314 | |
H3 | Si1 | H4 | 111.314 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 0.160 | |||
2 | H | -0.053 | |||
3 | H | -0.053 | |||
4 | H | -0.053 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.086 | 0.086 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.291 | 0.000 | 0.000 |
y | 0.000 | 4.291 | 0.000 |
z | 0.000 | 0.000 | 2.925 |
<r2> | 16.544 |
---|---|
(<r2>)1/2 | 4.067 |