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 | -957.804330 |
Energy at 298.15K | -957.804799 |
HF Energy | -957.651264 |
Nuclear repulsion energy | 145.424507 |
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' | 765 | 728 | 111.95 | |||
2 | A' | 531 | 505 | 53.30 | |||
3 | A' | 260 | 247 | 2.91 |
A | B | C |
---|---|---|
0.69892 | 0.15122 | 0.12432 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.834 | 0.000 |
F2 | 1.601 | 0.434 | 0.000 |
Cl3 | -0.847 | -1.015 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6501 | 2.0335 | F2 | 1.6501 | 2.8446 | Cl3 | 2.0335 | 2.8446 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.594 |