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 | -1870.308152 |
Energy at 298.15K | |
HF Energy | -1869.785474 |
Nuclear repulsion energy | 104.772753 |
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 | 3684 | 3450 | 1111.03 | |||
2 | Σ | 450 | 421 | 63.17 | |||
3 | Π | 39i | 37i | 4.97 | |||
3 | Π | 39i | 37i | 4.97 |
B |
---|
0.13110 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.770 |
C2 | 0.000 | 0.000 | -1.153 |
N3 | 0.000 | 0.000 | -2.312 |
Zn1 | C2 | N3 | |
---|---|---|---|
Zn1 | 1.9227 | 3.0819 | C2 | 1.9227 | 1.1591 | N3 | 3.0819 | 1.1591 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | C2 | N3 | 180.000 |