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 | -1719.703867 |
Energy at 298.15K | -1719.704935 |
HF Energy | -1719.213408 |
Nuclear repulsion energy | 341.536966 |
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 | 528 | 494 | 44.72 | |||
2 | A1 | 269 | 252 | 3.58 | |||
3 | E | 525 | 492 | 162.17 | |||
3 | E | 525 | 492 | 162.17 | |||
4 | E | 189 | 177 | 0.64 | |||
4 | E | 189 | 177 | 0.64 |
A | B | C |
---|---|---|
0.08565 | 0.08565 | 0.04787 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.720 |
Cl2 | 0.000 | 1.832 | -0.212 |
Cl3 | 1.587 | -0.916 | -0.212 |
Cl4 | -1.587 | -0.916 | -0.212 |
X5 | 0.000 | 0.000 | 1.720 |
P1 | Cl2 | Cl3 | Cl4 | X5 | |
---|---|---|---|---|---|
P1 | 2.0554 | 2.0554 | 2.0554 | 1.0000 | Cl2 | 2.0554 | 3.1733 | 3.1733 | 2.6623 | Cl3 | 2.0554 | 3.1733 | 3.1733 | 2.6623 | Cl4 | 2.0554 | 3.1733 | 3.1733 | 2.6623 | X5 | 1.0000 | 2.6623 | 2.6623 | 2.6623 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | P1 | Cl3 | 101.058 | Cl2 | P1 | Cl4 | 101.058 | |
Cl2 | P1 | X5 | 116.955 | Cl3 | P1 | Cl4 | 101.058 | |
Cl3 | P1 | X5 | 116.955 | Cl4 | P1 | X5 | 116.955 |