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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -3894.953821 |
Energy at 298.15K | -3894.954130 |
HF Energy | -3894.722155 |
Nuclear repulsion energy | 776.596886 |
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 | 370 | 344 | 0.00 | |||
2 | E | 120 | 112 | 0.00 | |||
2 | E | 120 | 112 | 0.00 | |||
3 | T2 | 446 | 416 | 72.61 | |||
3 | T2 | 446 | 416 | 72.61 | |||
3 | T2 | 446 | 416 | 72.61 | |||
4 | T2 | 163 | 152 | 20.84 | |||
4 | T2 | 163 | 152 | 20.84 | |||
4 | T2 | 163 | 152 | 20.84 |
A | B | C |
---|---|---|
0.03714 | 0.03714 | 0.03714 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ge1 | 0.000 | 0.000 | 0.000 |
Cl2 | 1.274 | 1.274 | 1.274 |
Cl3 | -1.274 | -1.274 | 1.274 |
Cl4 | -1.274 | 1.274 | -1.274 |
Cl5 | 1.274 | -1.274 | -1.274 |
Ge1 | Cl2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Ge1 | 2.2063 | 2.2063 | 2.2063 | 2.2063 | Cl2 | 2.2063 | 3.6029 | 3.6029 | 3.6029 | Cl3 | 2.2063 | 3.6029 | 3.6029 | 3.6029 | Cl4 | 2.2063 | 3.6029 | 3.6029 | 3.6029 | Cl5 | 2.2063 | 3.6029 | 3.6029 | 3.6029 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Ge1 | Cl3 | 109.471 | Cl2 | Ge1 | Cl4 | 109.471 | |
Cl2 | Ge1 | Cl5 | 109.471 | Cl3 | Ge1 | Cl4 | 109.471 | |
Cl3 | Ge1 | Cl5 | 109.471 | Cl4 | Ge1 | Cl5 | 109.471 |