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 | -1069.146008 |
Energy at 298.15K | -1069.147023 |
HF Energy | -1068.419377 |
Nuclear repulsion energy | 205.051273 |
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 | 785 | 785 | ||||
2 | A | 558 | 558 | ||||
3 | A | 313 | 313 | ||||
4 | A | 119 | 119 | ||||
5 | B | 624 | 624 | ||||
6 | B | 422 | 422 |
A | B | C |
---|---|---|
0.42612 | 0.07560 | 0.06756 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.346 | 0.610 | 0.834 |
O2 | -0.346 | -0.610 | 0.834 |
Cl3 | -0.346 | 1.686 | -0.393 |
Cl4 | 0.346 | -1.686 | -0.393 |
O1 | O2 | Cl3 | Cl4 | |
---|---|---|---|---|
O1 | 1.4025 | 1.7725 | 2.6037 | O2 | 1.4025 | 2.6037 | 1.7725 | Cl3 | 1.7725 | 2.6037 | 3.4428 | Cl4 | 2.6037 | 1.7725 | 3.4428 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | Cl4 | 109.626 | O2 | O1 | Cl3 | 109.626 |