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 | -389.386258 |
Energy at 298.15K | |
HF Energy | -389.008039 |
Nuclear repulsion energy | 48.081676 |
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' | 2021 | 2021 | 373.70 | |||
2 | A' | 879 | 879 | 83.27 | |||
3 | A' | 852 | 852 | 133.28 |
A | B | C |
---|---|---|
7.57798 | 0.55546 | 0.51753 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.063 | -0.599 | 0.000 |
F2 | 0.063 | 1.018 | 0.000 |
H3 | -1.457 | -0.775 | 0.000 |
Si1 | F2 | H3 | |
---|---|---|---|
Si1 | 1.6178 | 1.5303 | F2 | 1.6178 | 2.3513 | H3 | 1.5303 | 2.3513 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | H3 | 96.609 |