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 | -1254.472566 |
Energy at 298.15K | -1254.472927 |
Nuclear repulsion energy | 184.152484 |
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' | 598 | 511 | 8.14 | |||
2 | A' | 528 | 451 | 62.98 | |||
3 | A' | 241 | 206 | 2.38 |
A | B | C |
---|---|---|
0.55641 | 0.09670 | 0.08239 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -1.558 | -0.526 | 0.000 |
S2 | 0.000 | 0.801 | 0.000 |
S3 | 1.656 | -0.242 | 0.000 |
Cl1 | S2 | S3 | |
---|---|---|---|
Cl1 | 2.0471 | 3.2267 | S2 | 2.0471 | 1.9567 | S3 | 3.2267 | 1.9567 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | S3 | 107.373 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.171 | |||
2 | S | 0.159 | |||
3 | S | 0.012 |
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|
|
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> | 125.374 |
---|---|
(<r2>)1/2 | 11.197 |