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 | 2Σ |
hartrees | |
---|---|
Energy at 0K | -1870.346457 |
Energy at 298.15K | -1870.345736 |
HF Energy | -1869.829746 |
Nuclear repulsion energy | 108.937972 |
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 | 2181 | 2055 | 288.52 | |||
2 | Σ | 469 | 442 | 87.02 | |||
3 | Π | 150 | 141 | 0.02 | |||
3 | Π | 150 | 141 | 0.02 |
B |
---|
0.14292 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.734 |
N2 | 0.000 | 0.000 | -1.147 |
C3 | 0.000 | 0.000 | -2.331 |
Zn1 | N2 | C3 | |
---|---|---|---|
Zn1 | 1.8804 | 3.0649 | N2 | 1.8804 | 1.1845 | C3 | 3.0649 | 1.1845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | N2 | C3 | 180.000 |