Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 2Σ |
hartrees | |
---|---|
Energy at 0K | -1871.057419 |
Energy at 298.15K | -1871.056825 |
HF Energy | -1870.145259 |
Nuclear repulsion energy | 103.880229 |
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 | 3703 | 3519 | 1225.77 | |||
2 | Σ | 441 | 419 | 64.22 | |||
3 | Π | 197 | 187 | 4.32 | |||
3 | Π | 197 | 187 | 4.32 |
B |
---|
0.12883 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.777 |
C2 | 0.000 | 0.000 | -1.167 |
N3 | 0.000 | 0.000 | -2.330 |
Zn1 | C2 | N3 | |
---|---|---|---|
Zn1 | 1.9443 | 3.1067 | C2 | 1.9443 | 1.1624 | N3 | 3.1067 | 1.1624 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | C2 | N3 | 180.000 |