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 | -1870.202615 |
Energy at 298.15K | -1870.201827 |
HF Energy | -1869.742422 |
Nuclear repulsion energy | 103.724536 |
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 | 4288 | 4074 | 2506.09 | |||
2 | Σ | 437 | 415 | 72.94 | |||
3 | Π | 138 | 131 | 4.69 | |||
3 | Π | 138 | 131 | 4.69 |
B |
---|
0.12839 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.000 | 0.000 | 0.779 |
C2 | 0.000 | 0.000 | -1.175 |
N3 | 0.000 | 0.000 | -2.330 |
Zn1 | C2 | N3 | |
---|---|---|---|
Zn1 | 1.9542 | 3.1093 | C2 | 1.9542 | 1.1551 | N3 | 3.1093 | 1.1551 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | C2 | N3 | 180.000 |