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 | -1417.818501 |
Energy at 298.15K | -1417.818449 |
HF Energy | -1417.000220 |
Nuclear repulsion energy | 262.744178 |
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 | 2346 | 2286 | ||||
2 | A1 | 658 | 641 | ||||
3 | A1 | 365 | 356 | ||||
4 | E | 930 | 907 | ||||
4 | E | 930 | 906 | ||||
5 | E | 758 | 739 | ||||
5 | E | 758 | 739 | ||||
6 | E | 260 | 253 | ||||
6 | E | 260 | 253 |
A | B | C |
---|---|---|
0.10706 | 0.10706 | 0.05642 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.460 |
H2 | 0.000 | 0.000 | 1.541 |
Cl3 | 0.000 | 1.688 | -0.084 |
Cl4 | 1.462 | -0.844 | -0.084 |
Cl5 | -1.462 | -0.844 | -0.084 |
C1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0815 | 1.7731 | 1.7731 | 1.7731 | H2 | 1.0815 | 2.3432 | 2.3432 | 2.3432 | Cl3 | 1.7731 | 2.3432 | 2.9230 | 2.9230 | Cl4 | 1.7731 | 2.3432 | 2.9230 | 2.9230 | Cl5 | 1.7731 | 2.3432 | 2.9230 | 2.9230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
D2 | C1 | Cl3 | 107.868 | D2 | C1 | Cl4 | 107.868 | |
D2 | C1 | Cl5 | 107.868 | Cl3 | C1 | Cl4 | 111.026 | |
Cl3 | C1 | Cl5 | 111.026 | Cl4 | C1 | Cl5 | 111.026 |