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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -389.239667 |
Energy at 298.15K | |
HF Energy | -388.948118 |
Nuclear repulsion energy | 46.871279 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 2018 | 1912 | 343.11 | |||
2 | A' | 890 | 843 | 100.55 | |||
3 | A' | 843 | 799 | 73.08 |
A | B | C |
---|---|---|
7.48309 | 0.52519 | 0.49075 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.064 | -0.616 | 0.000 |
F2 | 0.064 | 1.047 | 0.000 |
H3 | -1.466 | -0.797 | 0.000 |
Si1 | F2 | H3 | |
---|---|---|---|
Si1 | 1.6638 | 1.5402 | F2 | 1.6638 | 2.3961 | H3 | 1.5402 | 2.3961 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | H3 | 96.730 |