Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 2Σ |
hartrees | |
---|---|
Energy at 0K | -1871.033200 |
Energy at 298.15K | -1871.032441 |
HF Energy | -1870.152494 |
Nuclear repulsion energy | 109.327462 |
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 | 2126 | 2126 | 276.57 | |||
2 | Σ | 479 | 479 | 79.15 | |||
3 | Π | 134 | 134 | 0.50 | |||
3 | Π | 134 | 134 | 0.50 |
B |
---|
0.14393 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.731 |
N2 | 0.000 | 0.000 | -1.136 |
C3 | 0.000 | 0.000 | -2.328 |
Zn1 | N2 | C3 | |
---|---|---|---|
Zn1 | 1.8666 | 3.0584 | N2 | 1.8666 | 1.1917 | C3 | 3.0584 | 1.1917 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | N2 | C3 | 180.000 |