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 | -584.642741 |
Energy at 298.15K | -584.643732 |
HF Energy | -584.241565 |
Nuclear repulsion energy | 171.636923 |
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 | 841 | 815 | ||||
2 | A1 | 390 | 378 | ||||
3 | E | 1000 | 970 | ||||
3 | E | 1000 | 970 | ||||
4 | E | 287 | 278 | ||||
4 | E | 287 | 278 |
A | B | C |
---|---|---|
0.23330 | 0.23330 | 0.12951 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.407 |
F2 | 0.000 | 1.511 | -0.211 |
F3 | 1.309 | -0.756 | -0.211 |
F4 | -1.309 | -0.756 | -0.211 |
Si1 | F2 | F3 | F4 | |
---|---|---|---|---|
Si1 | 1.6328 | 1.6328 | 1.6328 | F2 | 1.6328 | 2.6175 | 2.6175 | F3 | 1.6328 | 2.6175 | 2.6175 | F4 | 1.6328 | 2.6175 | 2.6175 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 106.549 | F2 | Si1 | F4 | 106.549 | |
F3 | Si1 | F4 | 106.549 |