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 | -3300.339665 |
Energy at 298.15K | -3300.340235 |
HF Energy | -3299.855639 |
Nuclear repulsion energy | 515.566261 |
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' | 390 | 372 | ||||
2 | A2" | 146 | 139 | ||||
3 | E' | 489 | 467 | ||||
3 | E' | 489 | 467 | ||||
4 | E' | 122 | 117 | ||||
4 | E' | 122 | 117 |
A | B | C |
---|---|---|
0.07041 | 0.07041 | 0.03521 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 0.000 | 0.000 | 0.000 |
Cl2 | 0.000 | 2.136 | 0.000 |
Cl3 | 1.850 | -1.068 | 0.000 |
Cl4 | -1.850 | -1.068 | 0.000 |
Ga1 | Cl2 | Cl3 | Cl4 | |
---|---|---|---|---|
Ga1 | 2.1365 | 2.1365 | 2.1365 | Cl2 | 2.1365 | 3.7005 | 3.7005 | Cl3 | 2.1365 | 3.7005 | 3.7005 | Cl4 | 2.1365 | 3.7005 | 3.7005 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Ga1 | Cl3 | 120.000 | Cl2 | Ga1 | Cl4 | 120.000 | |
Cl3 | Ga1 | Cl4 | 120.000 |