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 | -1254.873896 |
Energy at 298.15K | -1254.874160 |
HF Energy | -1254.476216 |
Nuclear repulsion energy | 182.066374 |
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' | 630 | 595 | ||||
2 | A' | 437 | 413 | ||||
3 | A' | 215 | 203 |
A | B | C |
---|---|---|
0.57869 | 0.09235 | 0.07964 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -1.587 | -0.583 | 0.000 |
S2 | 0.000 | 0.789 | 0.000 |
S3 | 1.686 | -0.169 | 0.000 |
Cl1 | S2 | S3 | |
---|---|---|---|
Cl1 | 2.0983 | 3.2992 | S2 | 2.0983 | 1.9396 | S3 | 3.2992 | 1.9396 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | S3 | 109.519 |
Electronic state