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 | -1711.858676 |
Energy at 298.15K | -1711.859767 |
HF Energy | -1711.356850 |
Nuclear repulsion energy | 344.101106 |
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 | 529 | 504 | 44.67 | |||
2 | A1 | 274 | 261 | 3.65 | |||
3 | E | 518 | 493 | 156.80 | |||
3 | E | 518 | 493 | 156.80 | |||
4 | E | 198 | 188 | 0.71 | |||
4 | E | 198 | 188 | 0.71 |
A | B | C |
---|---|---|
0.08697 | 0.08697 | 0.04872 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.722 |
Cl2 | 0.000 | 1.816 | -0.212 |
Cl3 | 1.573 | -0.908 | -0.212 |
Cl4 | -1.573 | -0.908 | -0.212 |
X5 | 0.000 | 0.000 | 1.722 |
P1 | Cl2 | Cl3 | Cl4 | X5 | |
---|---|---|---|---|---|
P1 | 2.0421 | 2.0421 | 2.0421 | 1.0000 | Cl2 | 2.0421 | 3.1455 | 3.1455 | 2.6528 | Cl3 | 2.0421 | 3.1455 | 3.1455 | 2.6528 | Cl4 | 2.0421 | 3.1455 | 3.1455 | 2.6528 | X5 | 1.0000 | 2.6528 | 2.6528 | 2.6528 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | P1 | Cl3 | 100.739 | Cl2 | P1 | Cl4 | 100.739 | |
Cl2 | P1 | X5 | 117.212 | Cl3 | P1 | Cl4 | 100.739 | |
Cl3 | P1 | X5 | 117.212 | Cl4 | P1 | X5 | 117.212 |