Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -828.477950 |
Energy at 298.15K | -828.479321 |
HF Energy | -827.877835 |
Nuclear repulsion energy | 268.401597 |
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' | 770 | 749 | 47.65 | |||
2 | A' | 533 | 518 | 32.61 | |||
3 | A' | 410 | 399 | 0.27 | |||
4 | A' | 346 | 337 | 33.09 | |||
5 | A' | 229 | 222 | 6.26 | |||
6 | A' | 154 | 150 | 1.39 | |||
7 | A" | 708 | 688 | 135.99 | |||
8 | A" | 347 | 338 | 3.56 | |||
9 | A" | 306 | 297 | 0.14 |
A | B | C |
---|---|---|
0.18540 | 0.11547 | 0.08540 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.189 | -0.311 | 0.000 |
O2 | -1.342 | -0.848 | 0.000 |
F3 | 0.279 | 1.476 | 0.000 |
F4 | 0.279 | -0.067 | 1.823 |
F5 | 0.279 | -0.067 | -1.823 |
Cl1 | O2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Cl1 | 1.6224 | 1.7897 | 1.8411 | 1.8411 | O2 | 1.6224 | 2.8333 | 2.5609 | 2.5609 | F3 | 1.7897 | 2.8333 | 2.3885 | 2.3885 | F4 | 1.8411 | 2.5609 | 2.3885 | 3.6454 | F5 | 1.8411 | 2.5609 | 2.3885 | 3.6454 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Cl1 | F3 | 112.178 | O2 | Cl1 | F4 | 95.150 | |
O2 | Cl1 | F5 | 95.150 | F3 | Cl1 | F4 | 82.257 | |
F3 | Cl1 | F5 | 82.257 | F4 | Cl1 | F5 | 163.773 |