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 | -585.290710 |
Energy at 298.15K | |
HF Energy | -584.874542 |
Nuclear repulsion energy | 183.301758 |
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 | 2404 | 2331 | 0.00 | |||
2 | A1 | 866 | 840 | 0.00 | |||
3 | A1 | 411 | 398 | 0.00 | |||
4 | E | 1068 | 1036 | 0.00 | |||
4 | E | 1068 | 1036 | 0.00 | |||
5 | E | 898 | 870 | 0.00 | |||
5 | E | 898 | 870 | 0.00 | |||
6 | E | 305 | 296 | 0.00 | |||
6 | E | 305 | 296 | 0.00 |
A | B | C |
---|---|---|
0.22508 | 0.22508 | 0.13091 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.358 |
H2 | 0.000 | 0.000 | 1.825 |
F3 | 0.000 | 1.503 | -0.253 |
F4 | 1.302 | -0.752 | -0.253 |
F5 | -1.302 | -0.752 | -0.253 |
Si1 | H2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Si1 | 1.4673 | 1.6225 | 1.6225 | 1.6225 | H2 | 1.4673 | 2.5648 | 2.5648 | 2.5648 | F3 | 1.6225 | 2.5648 | 2.6034 | 2.6034 | F4 | 1.6225 | 2.5648 | 2.6034 | 2.6034 | F5 | 1.6225 | 2.5648 | 2.6034 | 2.6034 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | F3 | 112.118 | H2 | Si1 | F4 | 112.118 | |
H2 | Si1 | F5 | 112.118 | F3 | Si1 | F4 | 106.700 | |
F3 | Si1 | F5 | 106.700 | F4 | Si1 | F5 | 106.700 |