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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -589.462215 |
Energy at 298.15K | |
HF Energy | -588.768245 |
Nuclear repulsion energy | 84.809917 |
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' | 1806 | 1746 | ||||
2 | A' | 607 | 587 | ||||
3 | A' | 341 | 329 |
A | B | C |
---|---|---|
2.87879 | 0.18963 | 0.17791 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.533 | -0.934 | 0.000 |
N2 | 0.000 | 0.975 | 0.000 |
O3 | 1.132 | 1.132 | 0.000 |
Cl1 | N2 | O3 | |
---|---|---|---|
Cl1 | 1.9822 | 2.6538 | N2 | 1.9822 | 1.1431 | O3 | 2.6538 | 1.1431 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | N2 | O3 | 113.498 |