Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -588.637167 |
Energy at 298.15K | |
HF Energy | -588.016482 |
Nuclear repulsion energy | 185.906235 |
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 | 2312 | 0.00 | |||
2 | A1 | 856 | 818 | 0.00 | |||
3 | A1 | 422 | 403 | 0.00 | |||
4 | E | 1032 | 986 | 0.00 | |||
4 | E | 1032 | 986 | 0.00 | |||
5 | E | 870 | 831 | 0.00 | |||
5 | E | 870 | 831 | 0.00 | |||
6 | E | 302 | 288 | 0.00 | |||
6 | E | 302 | 288 | 0.00 |
A | B | C |
---|---|---|
0.23161 | 0.23161 | 0.13288 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.327 |
H2 | 0.000 | 0.000 | 1.794 |
F3 | 0.000 | 1.492 | -0.236 |
F4 | 1.292 | -0.746 | -0.236 |
F5 | -1.292 | -0.746 | -0.236 |
Si1 | H2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Si1 | 1.4669 | 1.5949 | 1.5949 | 1.5949 | H2 | 1.4669 | 2.5197 | 2.5197 | 2.5197 | F3 | 1.5949 | 2.5197 | 2.5841 | 2.5841 | F4 | 1.5949 | 2.5197 | 2.5841 | 2.5841 | F5 | 1.5949 | 2.5197 | 2.5841 | 2.5841 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | F3 | 110.698 | H2 | Si1 | F4 | 110.698 | |
H2 | Si1 | F5 | 110.698 | F3 | Si1 | F4 | 108.217 | |
F3 | Si1 | F5 | 108.217 | F4 | Si1 | F5 | 108.217 |