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 | -957.432806 |
Energy at 298.15K | -957.433314 |
HF Energy | -956.485069 |
Nuclear repulsion energy | 147.808000 |
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' | 779 | 779 | ||||
2 | A' | 549 | 549 | ||||
3 | A' | 272 | 272 |
A | B | C |
---|---|---|
0.72180 | 0.15624 | 0.12844 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.824 | 0.000 |
F2 | 1.569 | 0.430 | 0.000 |
Cl3 | -0.831 | -1.003 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6175 | 2.0067 | F2 | 1.6175 | 2.7946 | Cl3 | 2.0067 | 2.7946 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.352 |