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 | -1870.122570 |
Energy at 298.15K | -1870.121907 |
HF Energy | -1869.745694 |
Nuclear repulsion energy | 108.613205 |
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 | 2043 | 1969 | 201.80 | |||
2 | Σ | 475 | 458 | 61.64 | |||
3 | Π | 167 | 161 | 0.08 | |||
3 | Π | 167 | 161 | 0.08 |
B |
---|
0.14203 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.735 |
N2 | 0.000 | 0.000 | -1.140 |
C3 | 0.000 | 0.000 | -2.346 |
Zn1 | N2 | C3 | |
---|---|---|---|
Zn1 | 1.8750 | 3.0810 | N2 | 1.8750 | 1.2061 | C3 | 3.0810 | 1.2061 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | N2 | C3 | 180.000 |