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 | -1861.278882 |
Energy at 298.15K | -1861.278455 |
HF Energy | -1860.945266 |
Nuclear repulsion energy | 112.204729 |
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 | 2193 | 2064 | 221.93 | |||
2 | Σ | 568 | 535 | 58.69 | |||
3 | Π | 222 | 209 | 0.00 | |||
3 | Π | 222 | 209 | 0.00 |
B |
---|
0.15151 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.711 |
N2 | 0.000 | 0.000 | -1.094 |
C3 | 0.000 | 0.000 | -2.278 |
Zn1 | N2 | C3 | |
---|---|---|---|
Zn1 | 1.8047 | 2.9892 | N2 | 1.8047 | 1.1845 | C3 | 2.9892 | 1.1845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | N2 | C3 | 180.000 |