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 | -958.799318 |
Energy at 298.15K | -958.801834 |
HF Energy | -958.079300 |
Nuclear repulsion energy | 134.507081 |
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 | 3157 | 3043 | ||||
2 | A1 | 1495 | 1441 | ||||
3 | A1 | 729 | 703 | ||||
4 | A1 | 286 | 276 | ||||
5 | A2 | 1196 | 1152 | ||||
6 | B1 | 3201 | 3085 | ||||
7 | B1 | 914 | 881 | ||||
8 | B2 | 1305 | 1258 | ||||
9 | B2 | 785 | 757 |
A | B | C |
---|---|---|
1.07837 | 0.11021 | 0.10194 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.767 |
H2 | -0.894 | 0.000 | 1.374 |
H3 | 0.894 | 0.000 | 1.374 |
Cl4 | 0.000 | 1.471 | -0.216 |
Cl5 | 0.000 | -1.471 | -0.216 |
C1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0801 | 1.0801 | 1.7696 | 1.7696 | H2 | 1.0801 | 1.7878 | 2.3432 | 2.3432 | H3 | 1.0801 | 1.7878 | 2.3432 | 2.3432 | Cl4 | 1.7696 | 2.3432 | 2.3432 | 2.9422 | Cl5 | 1.7696 | 2.3432 | 2.3432 | 2.9422 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 111.719 | H2 | C1 | Cl4 | 108.177 | |
H2 | C1 | Cl5 | 108.177 | H3 | C1 | Cl4 | 108.177 | |
H3 | C1 | Cl5 | 108.177 | Cl4 | C1 | Cl5 | 112.463 |