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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1719.763663 |
Energy at 298.15K | -1719.764666 |
HF Energy | -1719.213025 |
Nuclear repulsion energy | 339.589111 |
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 | 512 | 489 | ||||
2 | A1 | 262 | 250 | ||||
3 | E | 185 | 176 | ||||
3 | E | 185 | 176 | ||||
4 | E | 511 | 488 | ||||
4 | E | 511 | 488 |
A | B | C |
---|---|---|
0.08468 | 0.08468 | 0.04736 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.726 |
Cl2 | 0.000 | 1.842 | -0.213 |
Cl3 | 1.595 | -0.921 | -0.213 |
Cl4 | -1.595 | -0.921 | -0.213 |
X5 | 0.000 | 0.000 | 1.726 |
P1 | Cl2 | Cl3 | Cl4 | X5 | |
---|---|---|---|---|---|
P1 | 2.0677 | 2.0677 | 2.0677 | 1.0000 | Cl2 | 2.0677 | 3.1905 | 3.1905 | 2.6746 | Cl3 | 2.0677 | 3.1905 | 3.1905 | 2.6746 | Cl4 | 2.0677 | 3.1905 | 3.1905 | 2.6746 | X5 | 1.0000 | 2.6746 | 2.6746 | 2.6746 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | P1 | Cl3 | 100.980 | Cl2 | P1 | Cl4 | 100.980 | |
Cl2 | P1 | X5 | 117.017 | Cl3 | P1 | Cl4 | 100.980 | |
Cl3 | P1 | X5 | 117.017 | Cl4 | P1 | X5 | 117.017 |