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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -552.458820 |
Energy at 298.15K | -552.458490 |
Nuclear repulsion energy | 74.563196 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 2263 | 2168 | ||||
2 | Σ | 744 | 713 | ||||
3 | Π | 395 | 379 | ||||
3 | Π | 395 | 378 |
B |
---|
0.19792 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.981 |
C2 | 0.000 | 0.000 | -0.657 |
N3 | 0.000 | 0.000 | -1.819 |
Cl1 | C2 | N3 | |
---|---|---|---|
Cl1 | 1.6385 | 2.8003 | C2 | 1.6385 | 1.1618 | N3 | 2.8003 | 1.1618 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | N3 | 180.000 |