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 | -956.958342 |
Energy at 298.15K | -956.958835 |
HF Energy | -956.438374 |
Nuclear repulsion energy | 144.589722 |
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' | 792 | 792 | 95.88 | |||
2 | A' | 532 | 532 | 40.20 | |||
3 | A' | 263 | 263 | 2.03 |
A | B | C |
---|---|---|
0.67570 | 0.15096 | 0.12339 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.848 | 0.000 |
F2 | 1.602 | 0.419 | 0.000 |
Cl3 | -0.848 | -1.020 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6588 | 2.0516 | F2 | 1.6588 | 2.8414 | Cl3 | 2.0516 | 2.8414 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 99.410 |