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 | -957.188795 |
Energy at 298.15K | -957.189286 |
HF Energy | -956.501972 |
Nuclear repulsion energy | 146.592800 |
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' | 769 | 748 | ||||
2 | A' | 542 | 527 | ||||
3 | A' | 264 | 257 |
A | B | C |
---|---|---|
0.71110 | 0.15358 | 0.12630 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.830 | 0.000 |
F2 | 1.581 | 0.435 | 0.000 |
Cl3 | -0.837 | -1.012 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6301 | 2.0238 | F2 | 1.6301 | 2.8185 | Cl3 | 2.0238 | 2.8185 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.400 |