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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -957.923635 |
Energy at 298.15K | -957.924087 |
HF Energy | -957.714288 |
Nuclear repulsion energy | 145.080200 |
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' | 742 | 742 | 87.87 | |||
2 | A' | 514 | 514 | 56.95 | |||
3 | A' | 259 | 259 | 2.67 |
A | B | C |
---|---|---|
0.70474 | 0.14965 | 0.12344 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.837 | 0.000 |
F2 | 1.597 | 0.452 | 0.000 |
Cl3 | -0.845 | -1.027 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6428 | 2.0464 | F2 | 1.6428 | 2.8550 | Cl3 | 2.0464 | 2.8550 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.841 |