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 | -1069.591934 |
Energy at 298.15K | -1069.593072 |
HF Energy | -1068.563895 |
Nuclear repulsion energy | 208.983052 |
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 | 805 | 771 | ||||
2 | A | 600 | 575 | ||||
3 | A | 335 | 321 | ||||
4 | A | 120 | 115 | ||||
5 | B | 663 | 635 | ||||
6 | B | 445 | 426 |
A | B | C |
---|---|---|
0.43655 | 0.07906 | 0.07045 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.338 | 0.608 | 0.825 |
O2 | -0.338 | -0.608 | 0.825 |
Cl3 | -0.338 | 1.647 | -0.388 |
Cl4 | 0.338 | -1.647 | -0.388 |
O1 | O2 | Cl3 | Cl4 | |
---|---|---|---|---|
O1 | 1.3918 | 1.7347 | 2.5613 | O2 | 1.3918 | 2.5613 | 1.7347 | Cl3 | 1.7347 | 2.5613 | 3.3629 | Cl4 | 2.5613 | 1.7347 | 3.3629 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | Cl4 | 109.525 | O2 | O1 | Cl3 | 109.525 |