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 | -1872.228765 |
Energy at 298.15K | -1872.227851 |
HF Energy | -1872.228765 |
Nuclear repulsion energy | 108.737196 |
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 | 2105 | 2047 | 210.52 | |||
2 | Σ | 444 | 432 | 44.22 | |||
3 | Π | 98 | 95 | 0.19 | |||
3 | Π | 98 | 95 | 0.19 |
B |
---|
0.14239 |
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 | -1.147 |
C3 | 0.000 | 0.000 | -2.337 |
Zn1 | N2 | C3 | |
---|---|---|---|
Zn1 | 1.8814 | 3.0721 | N2 | 1.8814 | 1.1906 | C3 | 3.0721 | 1.1906 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Zn1 | N2 | C3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Zn | 0.418 | |||
2 | N | -0.279 | |||
3 | C | -0.139 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 4.135 | 4.135 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 5.362 | 0.000 | 0.000 |
y | 0.000 | 5.362 | 0.000 |
z | 0.000 | 0.000 | 9.788 |
<r2> | 75.612 |
---|---|
(<r2>)1/2 | 8.696 |