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 | -249.455747 |
Energy at 298.15K | -249.456787 |
HF Energy | -248.921308 |
Nuclear repulsion energy | 72.841271 |
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' | 2927 | 2788 | 1813.73 | |||
2 | A' | 1265 | 1205 | 21.04 | |||
3 | A' | 682 | 649 | 4.49 |
A | B | C |
---|---|---|
2.77732 | 0.41879 | 0.36391 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.112 | -0.021 | 0.000 |
O2 | 0.000 | 0.518 | 0.000 |
F3 | -0.988 | -0.442 | 0.000 |
O1 | O2 | F3 | |
---|---|---|---|
O1 | 1.2357 | 2.1419 | O2 | 1.2357 | 1.3782 | F3 | 2.1419 | 1.3782 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | F3 | 109.937 |
Electronic state