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 | -957.401794 |
Energy at 298.15K | -957.402334 |
HF Energy | -956.485642 |
Nuclear repulsion energy | 148.556727 |
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' | 807 | 807 | 108.59 | |||
2 | A' | 564 | 564 | 44.21 | |||
3 | A' | 282 | 282 | 2.03 |
A | B | C |
---|---|---|
0.72687 | 0.15803 | 0.12981 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.822 | 0.000 |
F2 | 1.558 | 0.426 | 0.000 |
Cl3 | -0.825 | -0.999 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6072 | 1.9995 | F2 | 1.6072 | 2.7766 | Cl3 | 1.9995 | 2.7766 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.108 |