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 | -1870.804391 |
Energy at 298.15K | -1870.803785 |
HF Energy | -1870.146076 |
Nuclear repulsion energy | 102.838891 |
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 | 3169 | 3032 | 302.62 | |||
2 | Σ | 426 | 408 | 63.28 | |||
3 | Π | 197 | 188 | 2.70 | |||
3 | Π | 197 | 188 | 2.70 |
B |
---|
0.12618 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.786 |
C2 | 0.000 | 0.000 | -1.188 |
N3 | 0.000 | 0.000 | -2.349 |
Zn1 | C2 | N3 | |
---|---|---|---|
Zn1 | 1.9741 | 3.1351 | C2 | 1.9741 | 1.1610 | N3 | 3.1351 | 1.1610 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | C2 | N3 | 180.000 |