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 | -1861.311769 |
Energy at 298.15K | -1861.311486 |
HF Energy | -1860.938732 |
Nuclear repulsion energy | 105.998754 |
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 | 3459 | 3309 | 254.46 | |||
2 | Σ | 498 | 476 | 53.81 | |||
3 | Π | 297 | 284 | 2.27 | |||
3 | Π | 297 | 284 | 2.27 |
B |
---|
0.13423 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.760 |
C2 | 0.000 | 0.000 | -1.132 |
N3 | 0.000 | 0.000 | -2.288 |
Zn1 | C2 | N3 | |
---|---|---|---|
Zn1 | 1.8929 | 3.0488 | C2 | 1.8929 | 1.1559 | N3 | 3.0488 | 1.1559 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | C2 | N3 | 180.000 |