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 | -50.248454 |
Energy at 298.15K | -50.248249 |
HF Energy | -50.022696 |
Nuclear repulsion energy | 55.718384 |
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 | 2328 | 2272 | 3.12 | |||
2 | A1 | 597 | 582 | 8.48 | |||
3 | A1 | 335 | 327 | 1.12 | |||
4 | E | 907 | 886 | 57.27 | |||
4 | E | 907 | 886 | 57.27 | |||
5 | E | 705 | 688 | 103.76 | |||
5 | E | 705 | 688 | 103.76 | |||
6 | E | 245 | 239 | 0.37 | |||
6 | E | 245 | 239 | 0.37 |
A | B | C |
---|---|---|
0.09719 | 0.09719 | 0.05111 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.481 |
H2 | 0.000 | 0.000 | 1.573 |
Cl3 | 0.000 | 1.773 | -0.087 |
Cl4 | 1.536 | -0.887 | -0.087 |
Cl5 | -1.536 | -0.887 | -0.087 |
C1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0921 | 1.8618 | 1.8618 | 1.8618 | H2 | 1.0921 | 2.4289 | 2.4289 | 2.4289 | Cl3 | 1.8618 | 2.4289 | 3.0711 | 3.0711 | Cl4 | 1.8618 | 2.4289 | 3.0711 | 3.0711 | Cl5 | 1.8618 | 2.4289 | 3.0711 | 3.0711 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
D2 | C1 | Cl3 | 107.760 | D2 | C1 | Cl4 | 107.760 | |
D2 | C1 | Cl5 | 107.760 | Cl3 | C1 | Cl4 | 111.127 | |
Cl3 | C1 | Cl5 | 111.127 | Cl4 | C1 | Cl5 | 111.127 |