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 | -1254.889063 |
Energy at 298.15K | -1254.889280 |
HF Energy | -1254.475221 |
Nuclear repulsion energy | 180.862635 |
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' | 635 | 611 | ||||
2 | A' | 399 | 384 | ||||
3 | A' | 205 | 197 |
A | B | C |
---|---|---|
0.58331 | 0.09040 | 0.07827 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -1.600 | -0.609 | 0.000 |
S2 | 0.000 | 0.788 | 0.000 |
S3 | 1.700 | -0.141 | 0.000 |
Cl1 | S2 | S3 | |
---|---|---|---|
Cl1 | 2.1239 | 3.3333 | S2 | 2.1239 | 1.9376 | S3 | 3.3333 | 1.9376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | S3 | 110.224 |
Electronic state