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 | -1720.175560 |
Energy at 298.15K | -1720.176583 |
Nuclear repulsion energy | 340.691775 |
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 | 516 | 500 | ||||
2 | A1 | 257 | 249 | ||||
3 | E | 508 | 493 | ||||
3 | E | 508 | 493 | ||||
4 | E | 185 | 180 | ||||
4 | E | 185 | 180 |
A | B | C |
---|---|---|
0.08529 | 0.08529 | 0.04794 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.738 |
Cl2 | 0.000 | 1.831 | -0.217 |
Cl3 | 1.586 | -0.915 | -0.217 |
Cl4 | -1.586 | -0.915 | -0.217 |
P1 | Cl2 | Cl3 | Cl4 | |
---|---|---|---|---|
P1 | 2.0652 | 2.0652 | 2.0652 | Cl2 | 2.0652 | 3.1710 | 3.1710 | Cl3 | 2.0652 | 3.1710 | 3.1710 | Cl4 | 2.0652 | 3.1710 | 3.1710 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | P1 | Cl3 | 100.301 | Cl2 | P1 | Cl4 | 100.301 | |
Cl3 | P1 | Cl4 | 100.301 |