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 | -488.438649 |
Energy at 298.15K | |
HF Energy | -487.925779 |
Nuclear repulsion energy | 97.707934 |
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 | 813 | 813 | 138.19 | |||
2 | A1 | 315 | 315 | 16.84 | |||
3 | B2 | 817 | 817 | 184.79 |
A | B | C |
---|---|---|
0.91046 | 0.28023 | 0.21428 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.603 |
F2 | 0.000 | 1.258 | -0.469 |
F3 | 0.000 | -1.258 | -0.469 |
Si1 | F2 | F3 | |
---|---|---|---|
Si1 | 1.6530 | 1.6530 | F2 | 1.6530 | 2.5165 | F3 | 1.6530 | 2.5165 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 99.141 |