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 | -1849.774211 |
Energy at 298.15K | -1849.773513 |
HF Energy | -1849.696923 |
Nuclear repulsion energy | 104.747024 |
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 | 2140 | 2140 | 219.46 | |||
2 | Σ | 408 | 408 | 81.15 | |||
3 | Π | 207 | 207 | 6.49 | |||
3 | Π | 207 | 207 | 6.49 |
B |
---|
0.13115 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.767 |
C2 | 0.000 | 0.000 | -1.119 |
N3 | 0.000 | 0.000 | -2.329 |
Zn1 | C2 | N3 | |
---|---|---|---|
Zn1 | 1.8865 | 3.0965 | C2 | 1.8865 | 1.2101 | N3 | 3.0965 | 1.2101 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | C2 | N3 | 180.000 |