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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2533.744866 |
Energy at 298.15K | -2533.744377 |
Nuclear repulsion energy | 327.101000 |
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 | 763 | 744 | ||||
2 | A1 | 349 | 340 | ||||
3 | E | 732 | 714 | ||||
3 | E | 732 | 714 | ||||
4 | E | 270 | 263 | ||||
4 | E | 270 | 263 |
A | B | C |
---|---|---|
0.19621 | 0.19621 | 0.13807 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.394 |
F2 | 0.000 | 1.464 | -0.482 |
F3 | 1.268 | -0.732 | -0.482 |
F4 | -1.268 | -0.732 | -0.482 |
As1 | F2 | F3 | F4 | |
---|---|---|---|---|
As1 | 1.7060 | 1.7060 | 1.7060 | F2 | 1.7060 | 2.5351 | 2.5351 | F3 | 1.7060 | 2.5351 | 2.5351 | F4 | 1.7060 | 2.5351 | 2.5351 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | As1 | F3 | 95.972 | F2 | As1 | F4 | 95.972 | |
F3 | As1 | F4 | 95.972 |