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 | -540.575442 |
Energy at 298.15K | |
HF Energy | -539.760994 |
Nuclear repulsion energy | 108.952354 |
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 | 911 | 911 | 138.52 | |||
2 | A1 | 385 | 385 | 10.31 | |||
3 | B2 | 891 | 891 | 194.69 |
A | B | C |
---|---|---|
0.93173 | 0.31463 | 0.23521 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.562 |
F2 | 0.000 | 1.187 | -0.468 |
F3 | 0.000 | -1.187 | -0.468 |
P1 | F2 | F3 | |
---|---|---|---|
P1 | 1.5717 | 1.5717 | F2 | 1.5717 | 2.3749 | F3 | 1.5717 | 2.3749 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 98.140 |