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 | -348.990729 |
Energy at 298.15K | -348.992015 |
HF Energy | -348.193213 |
Nuclear repulsion energy | 124.186589 |
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 | 998 | 953 | ||||
2 | A | 599 | 572 | ||||
3 | A | 393 | 375 | ||||
4 | A | 197 | 188 | ||||
5 | B | 694 | 663 | ||||
6 | B | 519 | 495 |
A | B | C |
---|---|---|
0.67142 | 0.17389 | 0.15181 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.586 | 1.363 | -0.500 |
O2 | 0.586 | 0.266 | 0.562 |
O3 | -0.586 | -0.266 | 0.562 |
F4 | -0.586 | -1.363 | -0.500 |
F1 | O2 | O3 | F4 | |
---|---|---|---|---|
F1 | 1.5276 | 2.2710 | 2.9682 | O2 | 1.5276 | 1.2874 | 2.2710 | O3 | 2.2710 | 1.2874 | 1.5276 | F4 | 2.9682 | 2.2710 | 1.5276 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | O2 | O3 | 107.256 | O2 | O3 | F4 | 107.256 |