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 | -489.666662 |
Energy at 298.15K | |
HF Energy | -489.150571 |
Nuclear repulsion energy | 117.751507 |
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 | 2294 | 2209 | ||||
2 | A1 | 996 | 959 | ||||
3 | A1 | 868 | 835 | ||||
4 | A1 | 325 | 313 | ||||
5 | A2 | 762 | 733 | ||||
6 | B1 | 2306 | 2220 | ||||
7 | B1 | 734 | 706 | ||||
8 | B2 | 1022 | 984 | ||||
9 | B2 | 912 | 878 |
A | B | C |
---|---|---|
0.80353 | 0.25298 | 0.20705 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.453 |
F2 | 0.000 | 1.293 | -0.491 |
F3 | 0.000 | -1.293 | -0.491 |
H4 | 1.240 | 0.000 | 1.250 |
H5 | -1.240 | 0.000 | 1.250 |
Si1 | F2 | F3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.6012 | 1.6012 | 1.4736 | 1.4736 | F2 | 1.6012 | 2.5863 | 2.4980 | 2.4980 | F3 | 1.6012 | 2.5863 | 2.4980 | 2.4980 | H4 | 1.4736 | 2.4980 | 2.4980 | 2.4794 | H5 | 1.4736 | 2.4980 | 2.4980 | 2.4794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 107.724 | F2 | Si1 | H4 | 108.591 | |
F2 | Si1 | H5 | 108.591 | F3 | Si1 | H4 | 108.591 | |
F3 | Si1 | H5 | 108.591 | H4 | Si1 | H5 | 114.550 |