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 | -587.980444 |
Energy at 298.15K | -587.981435 |
HF Energy | -587.379667 |
Nuclear repulsion energy | 174.582371 |
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 | 845 | 810 | ||||
2 | A1 | 408 | 392 | ||||
3 | E | 990 | 950 | ||||
3 | E | 990 | 950 | ||||
4 | E | 286 | 275 | ||||
4 | E | 286 | 275 |
A | B | C |
---|---|---|
0.24126 | 0.24126 | 0.13211 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.375 |
F2 | 0.000 | 1.496 | -0.194 |
F3 | 1.296 | -0.748 | -0.194 |
F4 | -1.296 | -0.748 | -0.194 |
Si1 | F2 | F3 | F4 | |
---|---|---|---|---|
Si1 | 1.6007 | 1.6007 | 1.6007 | F2 | 1.6007 | 2.5917 | 2.5917 | F3 | 1.6007 | 2.5917 | 2.5917 | F4 | 1.6007 | 2.5917 | 2.5917 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 108.099 | F2 | Si1 | F4 | 108.099 | |
F3 | Si1 | F4 | 108.099 |