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 |
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hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | -0.235656 |
HF Energy | -0.235656 |
Nuclear repulsion energy | 57.376508 |
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 | 527 | 559 | 0.00 | |||
2 | A1 | 74 | 79 | 13.68 | |||
3 | B2 | 729 | 774 | 155.38 |
B |
---|
0.18349 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.521 |
F2 | 0.000 | 1.296 | -0.405 |
F3 | 0.000 | -1.296 | -0.405 |
Si1 | F2 | F3 | |
---|---|---|---|
Si1 | 1.5925 | 1.5925 | F2 | 1.5925 | 2.5922 | F3 | 1.5925 | 2.5922 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 108.949 |