Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -951.932293 |
Energy at 298.15K | -951.932566 |
HF Energy | -951.687797 |
Nuclear repulsion energy | 133.388664 |
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' | 758 | 737 | 18.26 | |||
2 | A' | 412 | 401 | 7.18 | |||
3 | A' | 190 | 185 | 2.44 |
A | B | C |
---|---|---|
0.62662 | 0.12326 | 0.10300 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.938 | 0.000 |
F2 | 1.666 | 0.577 | 0.000 |
Cl3 | -0.882 | -1.188 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.7041 | 2.3013 | F2 | 1.7041 | 3.0990 | Cl3 | 2.3013 | 3.0990 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.313 |