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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1719.764590 |
Energy at 298.15K | -1719.765597 |
HF Energy | -1719.213051 |
Nuclear repulsion energy |
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 | 513 | 494 | ||||
2 | A1 | 263 | 253 | ||||
3 | E | 512 | 493 | ||||
3 | E | 512 | 493 | ||||
4 | E | 185 | 178 | ||||
4 | E | 185 | 178 |
A | B | C |
---|---|---|
0.08474 | 0.08474 | 0.04740 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.726 |
Cl2 | 0.000 | 1.841 | -0.214 |
Cl3 | 1.594 | -0.921 | -0.214 |
Cl4 | -1.594 | -0.921 | -0.214 |
X5 | 0.000 | 0.000 | 1.726 |
P1 | Cl2 | Cl3 | Cl4 | X5 | |
---|---|---|---|---|---|
P1 | 2.0672 | 2.0672 | 2.0672 | 1.0000 | Cl2 | 2.0672 | 3.1889 | 3.1889 | 2.6746 | Cl3 | 2.0672 | 3.1889 | 3.1889 | 2.6746 | Cl4 | 2.0672 | 3.1889 | 3.1889 | 2.6746 | X5 | 1.0000 | 2.6746 | 2.6746 | 2.6746 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | P1 | Cl3 | 100.944 | Cl2 | P1 | Cl4 | 100.944 | |
Cl2 | P1 | X5 | 117.047 | Cl3 | P1 | Cl4 | 100.944 | |
Cl3 | P1 | X5 | 117.047 | Cl4 | P1 | X5 | 117.047 |