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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -589.750851 |
Energy at 298.15K | |
HF Energy | -589.405047 |
Nuclear repulsion energy | 187.771079 |
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 | 2403 | 2403 | 59.89 | 94.50 | 0.10 | 0.18 |
2 | A1 | 835 | 835 | 78.27 | 7.10 | 0.00 | 0.01 |
3 | A1 | 416 | 416 | 66.94 | 0.59 | 0.55 | 0.71 |
4 | E | 980 | 980 | 258.93 | 0.58 | 0.75 | 0.86 |
4 | E | 980 | 980 | 258.90 | 0.58 | 0.75 | 0.86 |
5 | E | 840 | 840 | 17.08 | 4.60 | 0.75 | 0.86 |
5 | E | 840 | 840 | 17.09 | 4.60 | 0.75 | 0.86 |
6 | E | 299 | 299 | 11.86 | 0.44 | 0.75 | 0.86 |
6 | E | 299 | 299 | 11.86 | 0.44 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.23629 | 0.23629 | 0.13537 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.322 |
H2 | 0.000 | 0.000 | 1.772 |
F3 | 0.000 | 1.478 | -0.233 |
F4 | 1.280 | -0.739 | -0.233 |
F5 | -1.280 | -0.739 | -0.233 |
Si1 | H2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Si1 | 1.4503 | 1.5788 | 1.5788 | 1.5788 | H2 | 1.4503 | 2.4909 | 2.4909 | 2.4909 | F3 | 1.5788 | 2.4909 | 2.5602 | 2.5602 | F4 | 1.5788 | 2.4909 | 2.5602 | 2.5602 | F5 | 1.5788 | 2.4909 | 2.5602 | 2.5602 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | F3 | 110.566 | H2 | Si1 | F4 | 110.566 | |
H2 | Si1 | F5 | 110.566 | F3 | Si1 | F4 | 108.355 | |
F3 | Si1 | F5 | 108.355 | F4 | Si1 | F5 | 108.355 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 1.331 | |||
2 | H | -0.061 | |||
3 | F | -0.423 | |||
4 | F | -0.423 | |||
5 | F | -0.423 |
|
|
|
x | y | z | |
---|---|---|---|
x | 3.446 | 0.000 | 0.000 |
y | 0.000 | 3.446 | 0.000 |
z | 0.000 | 0.000 | 3.491 |
<r2> | 82.815 |
---|---|
(<r2>)1/2 | 9.100 |