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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -534.976640 |
Energy at 298.15K | -534.977689 |
HF Energy | -534.789935 |
Nuclear repulsion energy | 47.200438 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3617 | 3617 | 31.01 | |||
2 | A' | 1251 | 1251 | 55.00 | |||
3 | A' | 651 | 651 | 0.08 |
A | B | C |
---|---|---|
19.67647 | 0.42458 | 0.41562 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.037 | 1.199 | 0.000 |
H2 | -0.922 | 1.422 | 0.000 |
Cl3 | 0.037 | -0.648 | 0.000 |
O1 | H2 | Cl3 | |
---|---|---|---|
O1 | 0.9842 | 1.8474 | H2 | 0.9842 | 2.2816 | Cl3 | 1.8474 | 2.2816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | Cl3 | 103.101 |