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 | -1069.282919 |
Energy at 298.15K | -1069.283945 |
HF Energy | -1068.524861 |
Nuclear repulsion energy | 204.619595 |
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 | 790 | 760 | ||||
2 | A | 557 | 536 | ||||
3 | A | 311 | 299 | ||||
4 | A | 119 | 115 | ||||
5 | B | 618 | 595 | ||||
6 | B | 417 | 402 |
A | B | C |
---|---|---|
0.43150 | 0.07465 | 0.06683 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.342 | 0.603 | 0.830 |
O2 | -0.342 | -0.603 | 0.830 |
Cl3 | -0.342 | 1.701 | -0.391 |
Cl4 | 0.342 | -1.701 | -0.391 |
O1 | O2 | Cl3 | Cl4 | |
---|---|---|---|---|
O1 | 1.3869 | 1.7787 | 2.6075 | O2 | 1.3869 | 2.6075 | 1.7787 | Cl3 | 1.7787 | 2.6075 | 3.4694 | Cl4 | 2.6075 | 1.7787 | 3.4694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | Cl4 | 110.298 | O2 | O1 | Cl3 | 110.298 |