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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -588.806454 |
Energy at 298.15K | |
HF Energy | -588.057511 |
Nuclear repulsion energy | 182.580156 |
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 | 2422 | 2366 | 0.00 | |||
2 | A1 | 856 | 837 | 0.00 | |||
3 | A1 | 422 | 412 | 0.00 | |||
4 | E | 1032 | 1009 | 0.00 | |||
4 | E | 1032 | 1009 | 0.00 | |||
5 | E | 870 | 850 | 0.00 | |||
5 | E | 870 | 850 | 0.00 | |||
6 | E | 302 | 295 | 0.00 | |||
6 | E | 302 | 295 | 0.00 |
A | B | C |
---|---|---|
0.22334 | 0.22334 | 0.12841 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.341 |
H2 | 0.000 | 0.000 | 1.807 |
F3 | 0.000 | 1.518 | -0.243 |
F4 | 1.314 | -0.759 | -0.243 |
F5 | -1.314 | -0.759 | -0.243 |
Si1 | H2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Si1 | 1.4665 | 1.6262 | 1.6262 | 1.6262 | H2 | 1.4665 | 2.5511 | 2.5511 | 2.5511 | F3 | 1.6262 | 2.5511 | 2.6287 | 2.6287 | F4 | 1.6262 | 2.5511 | 2.6287 | 2.6287 | F5 | 1.6262 | 2.5511 | 2.6287 | 2.6287 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | F3 | 111.046 | H2 | Si1 | F4 | 111.046 | |
H2 | Si1 | F5 | 111.046 | F3 | Si1 | F4 | 107.852 | |
F3 | Si1 | F5 | 107.852 | F4 | Si1 | F5 | 107.852 |