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 | -957.406183 |
Energy at 298.15K | -957.406704 |
HF Energy | -956.519621 |
Nuclear repulsion energy | 148.114545 |
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' | 796 | 796 | ||||
2 | A' | 555 | 555 | ||||
3 | A' | 274 | 274 |
A | B | C |
---|---|---|
0.72700 | 0.15668 | 0.12890 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.823 | 0.000 |
F2 | 1.563 | 0.433 | 0.000 |
Cl3 | -0.827 | -1.004 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6106 | 2.0054 | F2 | 1.6106 | 2.7889 | Cl3 | 2.0054 | 2.7889 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.367 |