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 | -932.511685 |
Energy at 298.15K | -932.512260 |
HF Energy | -931.907451 |
Nuclear repulsion energy | 139.866655 |
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' | 1619 | 1619 | ||||
2 | A' | 490 | 490 | ||||
3 | A' | 299 | 299 |
A | B | C |
---|---|---|
1.10043 | 0.14732 | 0.12993 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.692 | -1.152 | 0.000 |
S2 | 0.000 | 0.803 | 0.000 |
O3 | 1.471 | 0.841 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.0746 | 2.9420 | S2 | 2.0746 | 1.4718 | O3 | 2.9420 | 1.4718 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 110.966 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.186 | |||
2 | S | 0.589 | |||
3 | O | -0.403 |
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> | 83.295 |
---|---|
(<r2>)1/2 | 9.127 |