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 | -634.891779 |
Energy at 298.15K | |
HF Energy | -634.631915 |
Nuclear repulsion energy | 100.062944 |
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' | 841 | 841 | 31.93 | |||
2 | A' | 680 | 680 | 20.20 | |||
3 | A' | 366 | 366 | 0.31 |
A | B | C |
---|---|---|
1.63572 | 0.20133 | 0.17926 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.753 | -0.711 | 0.000 |
O2 | 0.000 | 0.838 | 0.000 |
F3 | 1.423 | 0.599 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.7226 | 2.5403 | O2 | 1.7226 | 1.4426 | F3 | 2.5403 | 1.4426 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.419 |