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 | -552.194833 |
Energy at 298.15K | -552.194427 |
HF Energy | -551.755068 |
Nuclear repulsion energy | 74.121812 |
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 | 2162 | 2020 | 12.24 | |||
2 | Σ | 758 | 708 | 9.75 | |||
3 | Π | 359 | 336 | 3.84 | |||
3 | Π | 359 | 336 | 3.84 |
B |
---|
0.19581 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.985 |
C2 | 0.000 | 0.000 | -0.651 |
N3 | 0.000 | 0.000 | -1.834 |
Cl1 | C2 | N3 | |
---|---|---|---|
Cl1 | 1.6357 | 2.8189 | C2 | 1.6357 | 1.1832 | N3 | 2.8189 | 1.1832 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | N3 | 180.000 |
Electronic state