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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -696.876614 |
Energy at 298.15K | -696.877845 |
HF Energy | -695.878284 |
Nuclear repulsion energy | 191.782522 |
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' | 861 | 861 | ||||
2 | A' | 590 | 590 | ||||
3 | A' | 376 | 376 | ||||
4 | A' | 147 | 147 | ||||
5 | A" | 742 | 742 | ||||
6 | A" | 480 | 480 |
A | B | C |
---|---|---|
0.46123 | 0.16348 | 0.12238 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.317 | -0.188 | 0.000 |
F2 | 1.198 | 0.232 | 0.000 |
F3 | -0.317 | 0.051 | 1.640 |
F4 | -0.317 | 0.051 | -1.640 |
S1 | F2 | F3 | F4 | |
---|---|---|---|---|
S1 | 1.5722 | 1.6571 | 1.6571 | F2 | 1.5722 | 2.2399 | 2.2399 | F3 | 1.6571 | 2.2399 | 3.2794 | F4 | 1.6571 | 2.2399 | 3.2794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 87.792 | F2 | S1 | F4 | 87.792 | |
F3 | S1 | F4 | 163.400 |