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 | -1870.366241 |
Energy at 298.15K | -1870.365423 |
HF Energy | -1869.785265 |
Nuclear repulsion energy | 110.305515 |
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 | 2103 | 1981 | 173.29 | |||
2 | Σ | 497 | 468 | 71.18 | |||
3 | Π | 115 | 109 | 0.21 | |||
3 | Π | 115 | 109 | 0.21 |
B |
---|
0.14647 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.724 |
N2 | 0.000 | 0.000 | -1.118 |
C3 | 0.000 | 0.000 | -2.313 |
Zn1 | N2 | C3 | |
---|---|---|---|
Zn1 | 1.8419 | 3.0366 | N2 | 1.8419 | 1.1947 | C3 | 3.0366 | 1.1947 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | N2 | C3 | 180.000 |