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 | -1069.273126 |
Energy at 298.15K | -1069.274128 |
HF Energy | -1068.492911 |
Nuclear repulsion energy | 204.326707 |
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 | 758 | 741 | ||||
2 | A | 572 | 559 | ||||
3 | A | 315 | 308 | ||||
4 | A | 121 | 118 | ||||
5 | B | 632 | 618 | ||||
6 | B | 423 | 413 |
A | B | C |
---|---|---|
0.41140 | 0.07597 | 0.06744 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.345 | 0.607 | 0.853 |
O2 | -0.345 | -0.607 | 0.853 |
Cl3 | -0.345 | 1.683 | -0.401 |
Cl4 | 0.345 | -1.683 | -0.401 |
O1 | O2 | Cl3 | Cl4 | |
---|---|---|---|---|
O1 | 1.3960 | 1.7900 | 2.6106 | O2 | 1.3960 | 2.6106 | 1.7900 | Cl3 | 1.7900 | 2.6106 | 3.4352 | Cl4 | 2.6106 | 1.7900 | 3.4352 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | Cl4 | 109.427 | O2 | O1 | Cl3 | 109.427 |