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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -927.835553 |
Energy at 298.15K | -927.836019 |
HF Energy | -927.453714 |
Nuclear repulsion energy | 138.269790 |
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' | 1842 | 1842 | ||||
2 | A' | 424 | 424 | ||||
3 | A' | 259 | 259 |
A | B | C |
---|---|---|
1.25452 | 0.13732 | 0.12377 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.675 | -1.215 | 0.000 |
S2 | 0.000 | 0.800 | 0.000 |
O3 | 1.434 | 0.981 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.1246 | 3.0438 | S2 | 2.1246 | 1.4449 | O3 | 3.0438 | 1.4449 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 115.704 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.290 | |||
2 | S | 0.656 | |||
3 | O | -0.366 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 86.853 |
---|---|
(<r2>)1/2 | 9.319 |