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 | -1069.204901 |
Energy at 298.15K | -1069.205773 |
HF Energy | -1068.465676 |
Nuclear repulsion energy | 201.864557 |
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 | 827 | 796 | ||||
2 | A | 497 | 479 | ||||
3 | A | 256 | 247 | ||||
4 | A | 119 | 115 | ||||
5 | B | 575 | 554 | ||||
6 | B | 388 | 374 |
A | B | C |
---|---|---|
0.40972 | 0.07310 | 0.06494 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.339 | 0.581 | 0.859 |
O2 | -0.339 | -0.581 | 0.859 |
Cl3 | -0.339 | 1.725 | -0.404 |
Cl4 | 0.339 | -1.725 | -0.404 |
O1 | O2 | Cl3 | Cl4 | |
---|---|---|---|---|
O1 | 1.3456 | 1.8344 | 2.6297 | O2 | 1.3456 | 2.6297 | 1.8344 | Cl3 | 1.8344 | 2.6297 | 3.5159 | Cl4 | 2.6297 | 1.8344 | 3.5159 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | Cl4 | 110.632 | O2 | O1 | Cl3 | 110.632 |