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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -348.991874 |
Energy at 298.15K | -348.993157 |
HF Energy | -348.187442 |
Nuclear repulsion energy | 123.525221 |
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 | 1075 | 1031 | ||||
2 | A | 618 | 593 | ||||
3 | A | 387 | 371 | ||||
4 | A | 189 | 182 | ||||
5 | B | 689 | 661 | ||||
6 | B | 511 | 490 |
A | B | C |
---|---|---|
0.66673 | 0.17095 | 0.14905 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.576 | 1.387 | -0.504 |
O2 | 0.576 | 0.270 | 0.566 |
O3 | -0.576 | -0.270 | 0.566 |
F4 | -0.576 | -1.387 | -0.504 |
F1 | O2 | O3 | F4 | |
---|---|---|---|---|
F1 | 1.5467 | 2.2839 | 3.0031 | O2 | 1.5467 | 1.2723 | 2.2839 | O3 | 2.2839 | 1.2723 | 1.5467 | F4 | 3.0031 | 2.2839 | 1.5467 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | O2 | O3 | 107.830 | O2 | O3 | F4 | 107.830 |