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 | -586.207380 |
Energy at 298.15K | |
HF Energy | -585.848120 |
Nuclear repulsion energy | 84.024051 |
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' | 1588 | 1478 | 534.28 | |||
2 | A' | 617 | 574 | 132.87 | |||
3 | A' | 345 | 321 | 95.10 |
A | B | C |
---|---|---|
2.70728 | 0.18842 | 0.17616 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.546 | -0.931 | 0.000 |
N2 | 0.000 | 0.985 | 0.000 |
O3 | 1.160 | 1.116 | 0.000 |
Cl1 | N2 | O3 | |
---|---|---|---|
Cl1 | 1.9915 | 2.6641 | N2 | 1.9915 | 1.1672 | O3 | 2.6641 | 1.1672 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | N2 | O3 | 112.362 |