Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -609.862213 |
Energy at 298.15K | -609.863191 |
Nuclear repulsion energy | 97.673834 |
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' | 1596 | 1513 | 45.70 | |||
2 | A' | 1110 | 1052 | 30.72 | |||
3 | A' | 501 | 475 | 3.25 |
A | B | C |
---|---|---|
2.41616 | 0.22277 | 0.20396 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.593 | -0.795 | 0.000 |
O2 | 0.000 | 0.813 | 0.000 |
O3 | 1.260 | 0.877 | 0.000 |
Cl1 | O2 | O3 | |
---|---|---|---|
Cl1 | 1.7140 | 2.4958 | O2 | 1.7140 | 1.2613 | O3 | 2.4958 | 1.2613 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | O3 | 113.151 |