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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -1118.779432 |
Energy at 298.15K | -1118.779325 |
HF Energy | -1118.672149 |
Nuclear repulsion energy | 129.333062 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 301 | 290 | 0.00 | |||
2 | Σu | 594 | 573 | 90.00 | |||
3 | Πu | 90 | 86 | 74.86 | |||
3 | Πu | 90 | 86 | 74.86 |
B |
---|
0.04717 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | 0.000 |
Cl2 | 0.000 | 0.000 | 2.261 |
Cl3 | 0.000 | 0.000 | -2.261 |
Mg1 | Cl2 | Cl3 | |
---|---|---|---|
Mg1 | 2.2606 | 2.2606 | Cl2 | 2.2606 | 4.5212 | Cl3 | 2.2606 | 4.5212 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Mg1 | Cl3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Mg | 1.048 | |||
2 | Cl | -0.524 | |||
3 | Cl | -0.524 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |