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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -3302.592956 |
Energy at 298.15K | -3302.593539 |
HF Energy | -3301.952653 |
Nuclear repulsion energy | 519.013742 |
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' | 386 | 371 | ||||
2 | A2" | 144 | 139 | ||||
3 | E' | 479 | 461 | ||||
3 | E' | 479 | 461 | ||||
4 | E' | 127 | 122 | ||||
4 | E' | 126 | 122 |
A | B | C |
---|---|---|
0.07135 | 0.07135 | 0.03568 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 0.000 | 0.000 | 0.000 |
Cl2 | 0.000 | 2.122 | 0.000 |
Cl3 | 1.838 | -1.061 | 0.000 |
Cl4 | -1.838 | -1.061 | 0.000 |
Ga1 | Cl2 | Cl3 | Cl4 | |
---|---|---|---|---|
Ga1 | 2.1223 | 2.1223 | 2.1223 | Cl2 | 2.1223 | 3.6759 | 3.6759 | Cl3 | 2.1223 | 3.6759 | 3.6759 | Cl4 | 2.1223 | 3.6759 | 3.6759 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Ga1 | Cl3 | 120.000 | Cl2 | Ga1 | Cl4 | 120.000 | |
Cl3 | Ga1 | Cl4 | 120.000 |