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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -958.776211 |
Energy at 298.15K | -958.778719 |
HF Energy | -958.077652 |
Nuclear repulsion energy | 134.261291 |
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 | 3147 | 3030 | ||||
2 | A1 | 1483 | 1428 | ||||
3 | A1 | 726 | 699 | ||||
4 | A1 | 285 | 274 | ||||
5 | A2 | 1186 | 1142 | ||||
6 | B1 | 3202 | 3083 | ||||
7 | B1 | 906 | 872 | ||||
8 | B2 | 1296 | 1248 | ||||
9 | B2 | 782 | 753 |
A | B | C |
---|---|---|
1.07935 | 0.10961 | 0.10143 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.767 |
H2 | -0.893 | 0.000 | 1.373 |
H3 | 0.893 | 0.000 | 1.373 |
Cl4 | 0.000 | 1.475 | -0.216 |
Cl5 | 0.000 | -1.475 | -0.216 |
C1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0795 | 1.0795 | 1.7727 | 1.7727 | H2 | 1.0795 | 1.7864 | 2.3452 | 2.3452 | H3 | 1.0795 | 1.7864 | 2.3452 | 2.3452 | Cl4 | 1.7727 | 2.3452 | 2.3452 | 2.9503 | Cl5 | 1.7727 | 2.3452 | 2.3452 | 2.9503 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 111.670 | H2 | C1 | Cl4 | 108.146 | |
H2 | C1 | Cl5 | 108.146 | H3 | C1 | Cl4 | 108.146 | |
H3 | C1 | Cl5 | 108.146 | Cl4 | C1 | Cl5 | 112.635 |