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 | -589.256609 |
Energy at 298.15K | |
HF Energy | -588.736165 |
Nuclear repulsion energy | 85.036879 |
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' | 1949 | 1861 | 815.97 | |||
2 | A' | 624 | 596 | 116.27 | |||
3 | A' | 336 | 321 | 95.50 |
A | B | C |
---|---|---|
2.91701 | 0.18961 | 0.17804 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.526 | -0.939 | 0.000 |
N2 | 0.000 | 0.980 | 0.000 |
O3 | 1.119 | 1.138 | 0.000 |
Cl1 | N2 | O3 | |
---|---|---|---|
Cl1 | 1.9903 | 2.6493 | N2 | 1.9903 | 1.1296 | O3 | 2.6493 | 1.1296 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | N2 | O3 | 113.337 |