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 | -1069.508315 |
Energy at 298.15K | -1069.509408 |
HF Energy | -1068.562059 |
Nuclear repulsion energy | 208.039413 |
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 | 759 | 736 | ||||
2 | A | 589 | 570 | ||||
3 | A | 326 | 316 | ||||
4 | A | 119 | 115 | ||||
5 | B | 654 | 634 | ||||
6 | B | 436 | 423 |
A | B | C |
---|---|---|
0.43124 | 0.07849 | 0.06994 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.340 | 0.617 | 0.830 |
O2 | -0.340 | -0.617 | 0.830 |
Cl3 | -0.340 | 1.652 | -0.391 |
Cl4 | 0.340 | -1.652 | -0.391 |
O1 | O2 | Cl3 | Cl4 | |
---|---|---|---|---|
O1 | 1.4087 | 1.7390 | 2.5757 | O2 | 1.4087 | 2.5757 | 1.7390 | Cl3 | 1.7390 | 2.5757 | 3.3727 | Cl4 | 2.5757 | 1.7390 | 3.3727 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | Cl4 | 109.379 | O2 | O1 | Cl3 | 109.379 |