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 | -1861.278572 |
Energy at 298.15K | -1861.278307 |
HF Energy | -1860.938847 |
Nuclear repulsion energy | 106.035522 |
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 | 3194 | 2972 | 91.32 | |||
2 | Σ | 498 | 463 | 56.06 | |||
3 | Π | 304 | 283 | 1.91 | |||
3 | Π | 304 | 283 | 1.91 |
B |
---|
0.13431 |
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 | -1.134 |
N3 | 0.000 | 0.000 | -2.287 |
Zn1 | C2 | N3 | |
---|---|---|---|
Zn1 | 1.8941 | 3.0471 | C2 | 1.8941 | 1.1530 | N3 | 3.0471 | 1.1530 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | C2 | N3 | 180.000 |