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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -389.388078 |
Energy at 298.15K | |
HF Energy | -389.004755 |
Nuclear repulsion energy | 48.003171 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 2000 | 1950 | ||||
2 | A' | 882 | 859 | ||||
3 | A' | 853 | 831 |
A | B | C |
---|---|---|
7.56082 | 0.55356 | 0.51580 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.063 | -0.600 | 0.000 |
F2 | 0.063 | 1.020 | 0.000 |
H3 | -1.459 | -0.785 | 0.000 |
Si1 | F2 | H3 | |
---|---|---|---|
Si1 | 1.6201 | 1.5334 | F2 | 1.6201 | 2.3613 | H3 | 1.5334 | 2.3613 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | H3 | 96.929 |