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 | -1870.726419 |
Energy at 298.15K | -1870.725603 |
HF Energy | -1870.146941 |
Nuclear repulsion energy | 109.167323 |
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 | 2239 | 2069 | 303.93 | |||
2 | Σ | 480 | 444 | 85.69 | |||
3 | Π | 117 | 108 | 0.15 | |||
3 | Π | 117 | 108 | 0.15 |
B |
---|
0.14352 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.732 |
N2 | 0.000 | 0.000 | -1.146 |
C3 | 0.000 | 0.000 | -2.325 |
Zn1 | N2 | C3 | |
---|---|---|---|
Zn1 | 1.8780 | 3.0576 | N2 | 1.8780 | 1.1796 | C3 | 3.0576 | 1.1796 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | N2 | C3 | 180.000 |