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 | -586.075676 |
Energy at 298.15K | |
HF Energy | -585.743094 |
Nuclear repulsion energy | 80.760991 |
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' | 1402 | 1359 | 373.18 | |||
2 | A' | 576 | 559 | 66.31 | |||
3 | A' | 330 | 320 | 20.02 |
A | B | C |
---|---|---|
2.55020 | 0.17222 | 0.16133 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.558 | -0.983 | 0.000 |
N2 | 0.000 | 1.038 | 0.000 |
O3 | 1.185 | 1.180 | 0.000 |
Cl1 | N2 | O3 | |
---|---|---|---|
Cl1 | 2.0966 | 2.7781 | N2 | 2.0966 | 1.1939 | O3 | 2.7781 | 1.1939 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | N2 | O3 | 112.260 |
Electronic state