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 | -1254.540272 |
Energy at 298.15K | -1254.540606 |
Nuclear repulsion energy | 183.327826 |
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' | 567 | 485 | 9.32 | |||
2 | A' | 519 | 444 | 64.61 | |||
3 | A' | 239 | 204 | 2.23 |
A | B | C |
---|---|---|
0.54712 | 0.09610 | 0.08174 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -1.562 | -0.537 | 0.000 |
S2 | 0.000 | 0.808 | 0.000 |
S3 | 1.660 | -0.237 | 0.000 |
Cl1 | S2 | S3 | |
---|---|---|---|
Cl1 | 2.0620 | 3.2365 | S2 | 2.0620 | 1.9619 | S3 | 3.2365 | 1.9619 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | S3 | 107.062 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.179 | |||
2 | S | 0.176 | |||
3 | S | 0.003 |
|
|
|
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> | 126.442 |
---|---|
(<r2>)1/2 | 11.245 |