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 | -588.039981 |
Energy at 298.15K | -588.040885 |
HF Energy | -587.382703 |
Nuclear repulsion energy | 170.568680 |
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 | 800 | 773 | ||||
2 | A1 | 383 | 370 | ||||
3 | E | 942 | 910 | ||||
3 | E | 941 | 910 | ||||
4 | E | 268 | 259 | ||||
4 | E | 268 | 259 |
A | B | C |
---|---|---|
0.23030 | 0.23030 | 0.12614 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.384 |
F2 | 0.000 | 1.531 | -0.199 |
F3 | 1.326 | -0.766 | -0.199 |
F4 | -1.326 | -0.766 | -0.199 |
Si1 | F2 | F3 | F4 | |
---|---|---|---|---|
Si1 | 1.6385 | 1.6385 | 1.6385 | F2 | 1.6385 | 2.6522 | 2.6522 | F3 | 1.6385 | 2.6522 | 2.6522 | F4 | 1.6385 | 2.6522 | 2.6522 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 108.064 | F2 | Si1 | F4 | 108.064 | |
F3 | Si1 | F4 | 108.064 |