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 | -957.162951 |
Energy at 298.15K | -957.163464 |
HF Energy | -956.498423 |
Nuclear repulsion energy | 146.966806 |
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' | 802 | 782 | ||||
2 | A' | 545 | 531 | ||||
3 | A' | 271 | 264 |
A | B | C |
---|---|---|
0.72065 | 0.15378 | 0.12673 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.830 | 0.000 |
F2 | 1.571 | 0.446 | 0.000 |
Cl3 | -0.832 | -1.017 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6171 | 2.0257 | F2 | 1.6171 | 2.8125 | Cl3 | 2.0257 | 2.8125 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.483 |