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 | -349.058569 |
Energy at 298.15K | -349.059603 |
HF Energy | -348.182933 |
Nuclear repulsion energy | 120.260232 |
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 | 1286 | 1259 | ||||
2 | A | 572 | 560 | ||||
3 | A | 301 | 295 | ||||
4 | A | 165 | 162 | ||||
5 | B | 590 | 578 | ||||
6 | B | 418 | 409 |
A | B | C |
---|---|---|
0.63398 | 0.15775 | 0.13679 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.540 | 1.487 | -0.523 |
O2 | 0.540 | 0.277 | 0.589 |
O3 | -0.540 | -0.277 | 0.589 |
F4 | -0.540 | -1.487 | -0.523 |
F1 | O2 | O3 | F4 | |
---|---|---|---|---|
F1 | 1.6435 | 2.3482 | 3.1636 | O2 | 1.6435 | 1.2141 | 2.3482 | O3 | 2.3482 | 1.2141 | 1.6435 | F4 | 3.1636 | 2.3482 | 1.6435 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | O2 | O3 | 109.600 | O2 | O3 | F4 | 109.600 |