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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -572.835250 |
Energy at 298.15K | -572.834665 |
HF Energy | -572.241716 |
Nuclear repulsion energy | 78.005303 |
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' | 1894 | 1797 | ||||
2 | A' | 583 | 553 | ||||
3 | A' | 343 | 325 |
A | B | C |
---|---|---|
5.14165 | 0.19112 | 0.18428 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.505 | -0.908 | 0.000 |
C2 | 0.000 | 0.842 | 0.000 |
O3 | 1.072 | 1.297 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8212 | 2.7101 | C2 | 1.8212 | 1.1645 | O3 | 2.7101 | 1.1645 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 129.044 |