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 | -1254.903277 |
Energy at 298.15K | -1254.903548 |
HF Energy | -1254.478433 |
Nuclear repulsion energy | 182.883763 |
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' | 633 | 590 | 12.81 | |||
2 | A' | 433 | 403 | 83.33 | |||
3 | A' | 216 | 201 | 3.67 |
A | B | C |
---|---|---|
0.58511 | 0.09305 | 0.08028 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -1.576 | -0.553 | 0.000 |
S2 | 0.000 | 0.786 | 0.000 |
S3 | 1.674 | -0.198 | 0.000 |
Cl1 | S2 | S3 | |
---|---|---|---|
Cl1 | 2.0676 | 3.2692 | S2 | 2.0676 | 1.9420 | S3 | 3.2692 | 1.9420 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | S3 | 109.201 |