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 | -932.188922 |
Energy at 298.15K | -932.189514 |
HF Energy | -931.795311 |
Nuclear repulsion energy | 140.869615 |
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' | 1356 | 1252 | 200.13 | |||
2 | A' | 512 | 473 | 125.63 | |||
3 | A' | 315 | 291 | 5.51 |
A | B | C |
---|---|---|
1.08208 | 0.15079 | 0.13235 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.689 | -1.139 | 0.000 |
S2 | 0.000 | 0.805 | 0.000 |
O3 | 1.463 | 0.809 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.0624 | 2.9028 | S2 | 2.0624 | 1.4634 | O3 | 2.9028 | 1.4634 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 109.666 |