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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -1714.517974 |
Energy at 298.15K | -1714.518288 |
HF Energy | -1713.947754 |
Nuclear repulsion energy | 329.075682 |
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 | 527 | 507 | ||||
2 | A | 448 | 431 | ||||
3 | A | 199 | 191 | ||||
4 | A | 93 | 89 | ||||
5 | B | 441 | 425 | ||||
6 | B | 237 | 228 |
A | B | C |
---|---|---|
0.17755 | 0.04481 | 0.03973 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.643 | 0.763 | 0.754 |
S2 | -0.643 | -0.763 | 0.754 |
Cl3 | 0.000 | 2.114 | -0.709 |
Cl4 | 0.000 | -2.114 | -0.709 |
S1 | S2 | Cl3 | Cl4 | |
---|---|---|---|---|
S1 | 1.9950 | 2.0931 | 3.2910 | S2 | 1.9950 | 3.2910 | 2.0931 | Cl3 | 2.0931 | 3.2910 | 4.2283 | Cl4 | 3.2910 | 2.0931 | 4.2283 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | Cl4 | 107.197 | S2 | S1 | Cl3 | 107.197 |