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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2996.660786 |
Energy at 298.15K | -2996.655638 |
HF Energy | -2997.253537 |
Nuclear repulsion energy | 303.675758 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 379 | 364 | 50.93 | |||
2 | A1 | 152 | 146 | 1.91 | |||
3 | B2 | 358 | 344 | 120.57 |
A | B | C |
---|---|---|
0.23382 | 0.08258 | 0.06103 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ge1 | 0.000 | 0.000 | 0.730 |
Cl2 | 0.000 | 1.708 | -0.687 |
Cl3 | 0.000 | -1.708 | -0.687 |
Ge1 | Cl2 | Cl3 | |
---|---|---|---|
Ge1 | 2.2193 | 2.2193 | Cl2 | 2.2193 | 3.4170 | Cl3 | 2.2193 | 3.4170 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Ge1 | Cl3 | 100.607 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Ge | 0.382 | |||
2 | Cl | -0.191 | |||
3 | Cl | -0.191 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 2.286 | 2.286 | |
CHELPG | ||||
AIM | ||||
ESP |
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> | 159.169 |
---|---|
(<r2>)1/2 | 12.616 |