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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -490.068174 |
Energy at 298.15K | |
HF Energy | -489.227965 |
Nuclear repulsion energy | 119.277346 |
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 | 2383 | 2383 | ||||
2 | A1 | 1001 | 1001 | ||||
3 | A1 | 881 | 881 | ||||
4 | A1 | 318 | 318 | ||||
5 | A2 | 743 | 743 | ||||
6 | B1 | 2383 | 2383 | ||||
7 | B1 | 719 | 719 | ||||
8 | B2 | 990 | 990 | ||||
9 | B2 | 916 | 916 |
A | B | C |
---|---|---|
0.82626 | 0.25929 | 0.21234 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.447 |
F2 | 0.000 | 1.277 | -0.484 |
F3 | 0.000 | -1.277 | -0.484 |
H4 | 1.223 | 0.000 | 1.234 |
H5 | -1.223 | 0.000 | 1.234 |
Si1 | F2 | F3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.5806 | 1.5806 | 1.4541 | 1.4541 | F2 | 1.5806 | 2.5548 | 2.4654 | 2.4654 | F3 | 1.5806 | 2.5548 | 2.4654 | 2.4654 | H4 | 1.4541 | 2.4654 | 2.4654 | 2.4454 | H5 | 1.4541 | 2.4654 | 2.4654 | 2.4454 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 107.832 | F2 | Si1 | H4 | 108.589 | |
F2 | Si1 | H5 | 108.589 | F3 | Si1 | H4 | 108.589 | |
F3 | Si1 | H5 | 108.589 | H4 | Si1 | H5 | 114.465 |