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 | -535.409470 |
Energy at 298.15K | -535.410559 |
HF Energy | -534.921327 |
Nuclear repulsion energy | 50.685732 |
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' | 3777 | 3651 | ||||
2 | A' | 1261 | 1219 | ||||
3 | A' | 728 | 704 |
A | B | C |
---|---|---|
20.28637 | 0.49574 | 0.48392 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.036 | 1.110 | 0.000 |
H2 | -0.908 | 1.320 | 0.000 |
Cl3 | 0.036 | -0.600 | 0.000 |
O1 | H2 | Cl3 | |
---|---|---|---|
O1 | 0.9674 | 1.7093 | H2 | 0.9674 | 2.1392 | Cl3 | 1.7093 | 2.1392 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | Cl3 | 102.550 |