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 | -589.178093 |
Energy at 298.15K | |
HF Energy | -588.679732 |
Nuclear repulsion energy | 85.641383 |
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' | 1875 | 1767 | 667.67 | |||
2 | A' | 635 | 599 | 114.08 | |||
3 | A' | 345 | 325 | 98.14 |
A | B | C |
---|---|---|
2.84849 | 0.19579 | 0.18320 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.538 | -0.910 | 0.000 |
N2 | 0.000 | 0.955 | 0.000 |
O3 | 1.143 | 1.098 | 0.000 |
Cl1 | N2 | O3 | |
---|---|---|---|
Cl1 | 1.9412 | 2.6187 | N2 | 1.9412 | 1.1522 | O3 | 2.6187 | 1.1522 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | N2 | O3 | 113.194 |